sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide

C143H179B6Br4Cl11N25NaO26S6 — CID 158725828

IUPACsodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide
SMILESCC(=O)O.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1N1C[C@@H](C)CC1(C)C.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(Cl)nc1Cl.CC1(CCOc2ccn[nH]2)CC1.CCN(CC)CC.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C)CC4)n3)ccc2B(O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CNC(C)(C)C1.ClCCl.Clc1ccc(B(Br)Br)c(Cl)n1.Clc1ccc(Br)c(Cl)n1.NS(=O)(=O)c1ccccc1.O=S(=O)(NB(Br)c1ccc(Cl)nc1Cl)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C29H38BN5O5S.C27H36BN5O4S.C22H24BClN4O5S.C13H11BCl2N2O4S.C11H8BBrCl2N2O2S.C9H14N2O.C7H15N.C6H7NO2S.C6H15N.C5H2BBr2Cl2N.C5H2BrCl2N.C2H4O2.CH2Cl2.Na.H2O/c1-21-19-28(3,4)34(20-21)27-24(30(40-22(2)36)33-41(37,38)23-9-7-6-8-10-23)11-12-25(31-27)35-17-13-26(32-35)39-18-16-29(5)14-15-29;1-20-18-26(2,3)32(19-20)25-22(28(34)31-38(35,36)21-8-6-5-7-9-21)10-11-23(29-25)33-16-12-24(30-33)37-17-15-27(4)13-14-27;1-16(29)33-23(27-34(30,31)17-6-4-3-5-7-17)18-8-9-19(25-21(18)24)28-14-10-20(26-28)32-15-13-22(2)11-12-22;1-9(19)22-14(11-7-8-12(15)17-13(11)16)18-23(20,21)10-5-3-2-4-6-10;13-12(9-6-7-10(14)16-11(9)15)17-20(18,19)8-4-2-1-3-5-8;1-9(3-4-9)5-7-12-8-2-6-10-11-8;1-6-4-7(2,3)8-5-6;7-10(8,9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;7-6(8)3-1-2-4(9)11-5(3)10;6-3-1-2-4(7)9-5(3)8;1-2(3)4;2-1-3;;/h6-13,17,21,33H,14-16,18-20H2,1-5H3;5-12,16,20,31,34H,13-15,17-19H2,1-4H3;3-10,14,27H,11-13,15H2,1-2H3;2-8,18H,1H3;1-7,17H;2,6H,3-5,7H2,1H3,(H,10,11);6,8H,4-5H2,1-3H3;1-5H,(H2,7,8,9);4-6H2,1-3H3;1-2H;1-2H;1H3,(H,3,4);1H2;;1H2/q;;;;;;;;;;;;;+1;/p-1/t21-;20-;;;;;6-;;;;;;;;/m00....0......../s1
InChIKeyIHWHIKXRTUQHMP-ZHCRKGHPSA-M
MW3654.02 g/mol
LogP23.05
Rot. Bonds49

About sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide

sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide (PubChem CID 158725828) has the molecular formula C143H179B6Br4Cl11N25NaO26S6 and a molecular weight of 3654.02 g/mol. Its IUPAC name is sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide.

Molecular Properties

Compound Namesodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide
PubChem CID158725828
Molecular FormulaC143H179B6Br4Cl11N25NaO26S6
Molecular Weight3654.02 g/mol
Exact Mass3643.55
IUPAC Namesodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide
SMILESCC(=O)O.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1N1C[C@@H](C)CC1(C)C.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(Cl)nc1Cl.CC1(CCOc2ccn[nH]2)CC1.CCN(CC)CC.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C)CC4)n3)ccc2B(O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CNC(C)(C)C1.ClCCl.Clc1ccc(B(Br)Br)c(Cl)n1.Clc1ccc(Br)c(Cl)n1.NS(=O)(=O)c1ccccc1.O=S(=O)(NB(Br)c1ccc(Cl)nc1Cl)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C29H38BN5O5S.C27H36BN5O4S.C22H24BClN4O5S.C13H11BCl2N2O4S.C11H8BBrCl2N2O2S.C9H14N2O.C7H15N.C6H7NO2S.C6H15N.C5H2BBr2Cl2N.C5H2BrCl2N.C2H4O2.CH2Cl2.Na.H2O/c1-21-19-28(3,4)34(20-21)27-24(30(40-22(2)36)33-41(37,38)23-9-7-6-8-10-23)11-12-25(31-27)35-17-13-26(32-35)39-18-16-29(5)14-15-29;1-20-18-26(2,3)32(19-20)25-22(28(34)31-38(35,36)21-8-6-5-7-9-21)10-11-23(29-25)33-16-12-24(30-33)37-17-15-27(4)13-14-27;1-16(29)33-23(27-34(30,31)17-6-4-3-5-7-17)18-8-9-19(25-21(18)24)28-14-10-20(26-28)32-15-13-22(2)11-12-22;1-9(19)22-14(11-7-8-12(15)17-13(11)16)18-23(20,21)10-5-3-2-4-6-10;13-12(9-6-7-10(14)16-11(9)15)17-20(18,19)8-4-2-1-3-5-8;1-9(3-4-9)5-7-12-8-2-6-10-11-8;1-6-4-7(2,3)8-5-6;7-10(8,9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;7-6(8)3-1-2-4(9)11-5(3)10;6-3-1-2-4(7)9-5(3)8;1-2(3)4;2-1-3;;/h6-13,17,21,33H,14-16,18-20H2,1-5H3;5-12,16,20,31,34H,13-15,17-19H2,1-4H3;3-10,14,27H,11-13,15H2,1-2H3;2-8,18H,1H3;1-7,17H;2,6H,3-5,7H2,1H3,(H,10,11);6,8H,4-5H2,1-3H3;1-5H,(H2,7,8,9);4-6H2,1-3H3;1-2H;1-2H;1H3,(H,3,4);1H2;;1H2/q;;;;;;;;;;;;;+1;/p-1/t21-;20-;;;;;6-;;;;;;;;/m00....0......../s1
InChIKeyIHWHIKXRTUQHMP-ZHCRKGHPSA-M
XLogP23.05
TPSA688.48 Ų
H-Bond Donors10
H-Bond Acceptors43
Rotatable Bonds49
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003654.02
LogP ≤ 523.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide?
The IUPAC name of sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide (CID 158725828) is sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide.
What is the SMILES notation for sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide?
The canonical SMILES for sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide is CC(=O)O.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1Cl.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C)CC3)n2)nc1N1C[C@@H](C)CC1(C)C.CC(=O)OB(NS(=O)(=O)c1ccccc1)c1ccc(Cl)nc1Cl.CC1(CCOc2ccn[nH]2)CC1.CCN(CC)CC.C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C)CC4)n3)ccc2B(O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.C[C@@H]1CNC(C)(C)C1.ClCCl.Clc1ccc(B(Br)Br)c(Cl)n1.Clc1ccc(Br)c(Cl)n1.NS(=O)(=O)c1ccccc1.O=S(=O)(NB(Br)c1ccc(Cl)nc1Cl)c1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide?
The InChIKey is IHWHIKXRTUQHMP-ZHCRKGHPSA-M. The full InChI is InChI=1S/C29H38BN5O5S.C27H36BN5O4S.C22H24BClN4O5S.C13H11BCl2N2O4S.C11H8BBrCl2N2O2S.C9H14N2O.C7H15N.C6H7NO2S.C6H15N.C5H2BBr2Cl2N.C5H2BrCl2N.C2H4O2.CH2Cl2.Na.H2O/c1-21-19-28(3,4)34(20-21)27-24(30(40-22(2)36)33-41(37,38)23-9-7-6-8-10-23)11-12-25(31-27)35-17-13-26(32-35)39-18-16-29(5)14-15-29;1-20-18-26(2,3)32(19-20)25-22(28(34)31-38(35,36)21-8-6-5-7-9-21)10-11-23(29-25)33-16-12-24(30-33)37-17-15-27(4)13-14-27;1-16(29)33-23(27-34(30,31)17-6-4-3-5-7-17)18-8-9-19(25-21(18)24)28-14-10-20(26-28)32-15-13-22(2)11-12-22;1-9(19)22-14(11-7-8-12(15)17-13(11)16)18-23(20,21)10-5-3-2-4-6-10;13-12(9-6-7-10(14)16-11(9)15)17-20(18,19)8-4-2-1-3-5-8;1-9(3-4-9)5-7-12-8-2-6-10-11-8;1-6-4-7(2,3)8-5-6;7-10(8,9)6-4-2-1-3-5-6;1-4-7(5-2)6-3;7-6(8)3-1-2-4(9)11-5(3)10;6-3-1-2-4(7)9-5(3)8;1-2(3)4;2-1-3;;/h6-13,17,21,33H,14-16,18-20H2,1-5H3;5-12,16,20,31,34H,13-15,17-19H2,1-4H3;3-10,14,27H,11-13,15H2,1-2H3;2-8,18H,1H3;1-7,17H;2,6H,3-5,7H2,1H3,(H,10,11);6,8H,4-5H2,1-3H3;1-5H,(H2,7,8,9);4-6H2,1-3H3;1-2H;1-2H;1H3,(H,3,4);1H2;;1H2/q;;;;;;;;;;;;;+1;/p-1/t21-;20-;;;;;6-;;;;;;;;/m00....0......../s1.
What are the key properties of sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide?
sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide has a molecular weight of 3654.02 g/mol, XLogP of 23.05, 49 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;benzenesulfonamide;[benzenesulfonamido-[2-chloro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]boranyl] acetate;[benzenesulfonamido-(2,6-dichloro-3-pyridinyl)boranyl] acetate;[benzenesulfonamido-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boranyl] acetate;N-(benzenesulfonyl)-[6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]boronamidic acid;3-bromo-2,6-dichloropyridine;N-[bromo-(2,6-dichloro-3-pyridinyl)boranyl]benzenesulfonamide;dibromo-(2,6-dichloro-3-pyridinyl)borane;dichloromethane;N,N-diethylethanamine;5-[2-(1-methylcyclopropyl)ethoxy]-1H-pyrazole;(4S)-2,2,4-trimethylpyrrolidine;hydroxide is sourced from PubChem (CID 158725828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).