N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide

C36H31BrCl4N6O6S2 — CID 160755295

IUPACN-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide
SMILESCCc1cc(S(=O)(=O)N(COC)c2cc(Cl)cnc2Br)ccc1Cl.CCc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)ccc1Cl
InChIInChI=1S/C21H16Cl2N4O3S.C15H15BrCl2N2O3S/c1-2-12-9-14(3-4-17(12)23)31(29,30)27-18-10-13(22)11-26-19(18)20(28)15-5-7-24-21-16(15)6-8-25-21;1-3-10-6-12(4-5-13(10)18)24(21,22)20(9-23-2)14-7-11(17)8-19-15(14)16/h3-11,27H,2H2,1H3,(H,24,25);4-8H,3,9H2,1-2H3
InChIKeyRXIQGSKADUUTMY-UHFFFAOYSA-N
MW929.53 g/mol
LogP9.37
Rot. Bonds12

About N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide

N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide (PubChem CID 160755295) has the molecular formula C36H31BrCl4N6O6S2 and a molecular weight of 929.53 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide
PubChem CID160755295
Molecular FormulaC36H31BrCl4N6O6S2
Molecular Weight929.53 g/mol
Exact Mass925.97
IUPAC NameN-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide
SMILESCCc1cc(S(=O)(=O)N(COC)c2cc(Cl)cnc2Br)ccc1Cl.CCc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)ccc1Cl
InChIInChI=1S/C21H16Cl2N4O3S.C15H15BrCl2N2O3S/c1-2-12-9-14(3-4-17(12)23)31(29,30)27-18-10-13(22)11-26-19(18)20(28)15-5-7-24-21-16(15)6-8-25-21;1-3-10-6-12(4-5-13(10)18)24(21,22)20(9-23-2)14-7-11(17)8-19-15(14)16/h3-11,27H,2H2,1H3,(H,24,25);4-8H,3,9H2,1-2H3
InChIKeyRXIQGSKADUUTMY-UHFFFAOYSA-N
XLogP9.37
TPSA164.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.53
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide (CID 160755295) is N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide is CCc1cc(S(=O)(=O)N(COC)c2cc(Cl)cnc2Br)ccc1Cl.CCc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)ccc1Cl.
What is the InChIKey of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide?
The InChIKey is RXIQGSKADUUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S.C15H15BrCl2N2O3S/c1-2-12-9-14(3-4-17(12)23)31(29,30)27-18-10-13(22)11-26-19(18)20(28)15-5-7-24-21-16(15)6-8-25-21;1-3-10-6-12(4-5-13(10)18)24(21,22)20(9-23-2)14-7-11(17)8-19-15(14)16/h3-11,27H,2H2,1H3,(H,24,25);4-8H,3,9H2,1-2H3.
What are the key properties of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide?
N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide has a molecular weight of 929.53 g/mol, XLogP of 9.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-3-ethyl-N-(methoxymethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-ethylbenzenesulfonamide is sourced from PubChem (CID 160755295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).