3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid

C89H82BCl3F8N12O19S6 — CID 158187205

IUPAC3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid
SMILESCCCS(=O)(=O)N(c1c(F)ccc(C(=O)Cl)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)N(c1c(F)ccc(C(=O)O)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(-c5ccncc5)cc4c3c2)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F.Clc1cnc2[nH]c3ccccc3c2c1.OB(O)c1ccncc1
InChIInChI=1S/C26H20F2N4O3S.C21H16ClF2N3O3S.C13H16ClF2NO5S2.C13H17F2NO6S2.C11H7ClN2.C5H6BNO2/c1-2-11-36(34,35)32-24-21(27)5-4-18(23(24)28)25(33)16-3-6-22-19(12-16)20-13-17(14-30-26(20)31-22)15-7-9-29-10-8-15;1-2-7-31(29,30)27-19-16(23)5-4-13(18(19)24)20(28)11-3-6-17-14(8-11)15-9-12(22)10-25-21(15)26-17;1-3-7-23(19,20)17(24(21,22)8-4-2)12-10(15)6-5-9(11(12)16)13(14)18;1-3-7-23(19,20)16(24(21,22)8-4-2)12-10(14)6-5-9(11(12)15)13(17)18;12-7-5-9-8-3-1-2-4-10(8)14-11(9)13-6-7;8-6(9)5-1-3-7-4-2-5/h3-10,12-14,32H,2,11H2,1H3,(H,30,31);3-6,8-10,27H,2,7H2,1H3,(H,25,26);5-6H,3-4,7-8H2,1-2H3;5-6H,3-4,7-8H2,1-2H3,(H,17,18);1-6H,(H,13,14);1-4,8-9H
InChIKeyFZHBOWBHEDPKAO-UHFFFAOYSA-N
MW2085.26 g/mol
LogP17.18
Rot. Bonds30

About 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid

3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid (PubChem CID 158187205) has the molecular formula C89H82BCl3F8N12O19S6 and a molecular weight of 2085.26 g/mol. Its IUPAC name is 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid
PubChem CID158187205
Molecular FormulaC89H82BCl3F8N12O19S6
Molecular Weight2085.26 g/mol
Exact Mass2082.32
IUPAC Name3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid
SMILESCCCS(=O)(=O)N(c1c(F)ccc(C(=O)Cl)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)N(c1c(F)ccc(C(=O)O)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(-c5ccncc5)cc4c3c2)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F.Clc1cnc2[nH]c3ccccc3c2c1.OB(O)c1ccncc1
InChIInChI=1S/C26H20F2N4O3S.C21H16ClF2N3O3S.C13H16ClF2NO5S2.C13H17F2NO6S2.C11H7ClN2.C5H6BNO2/c1-2-11-36(34,35)32-24-21(27)5-4-18(23(24)28)25(33)16-3-6-22-19(12-16)20-13-17(14-30-26(20)31-22)15-7-9-29-10-8-15;1-2-7-31(29,30)27-19-16(23)5-4-13(18(19)24)20(28)11-3-6-17-14(8-11)15-9-12(22)10-25-21(15)26-17;1-3-7-23(19,20)17(24(21,22)8-4-2)12-10(15)6-5-9(11(12)16)13(14)18;1-3-7-23(19,20)16(24(21,22)8-4-2)12-10(14)6-5-9(11(12)15)13(17)18;12-7-5-9-8-3-1-2-4-10(8)14-11(9)13-6-7;8-6(9)5-1-3-7-4-2-5/h3-10,12-14,32H,2,11H2,1H3,(H,30,31);3-6,8-10,27H,2,7H2,1H3,(H,25,26);5-6H,3-4,7-8H2,1-2H3;5-6H,3-4,7-8H2,1-2H3,(H,17,18);1-6H,(H,13,14);1-4,8-9H
InChIKeyFZHBOWBHEDPKAO-UHFFFAOYSA-N
XLogP17.18
TPSA476.17 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002085.26
LogP ≤ 517.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid with MolForge

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Related Compounds

[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanol;[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone;(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[6-[2-(2-fluorophenyl)ethyl]-3-pyridinyl]methanone
CID 123479910
5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(4-chlorophenyl)boronic acid;bis(N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide);2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride
CID 157202983
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[1-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-hydroxymethyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
CID 157562255
(3-amino-2-fluorophenyl)-(3-chloro-9H-pyrido[2,3-b]indol-6-yl)methanone;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;(3-chloro-9H-pyrido[2,3-b]indol-6-yl)-(2-fluoro-3-nitrophenyl)methanone;2-fluoro-3-nitrobenzoyl chloride;propane-1-sulfonyl chloride
CID 157641659
N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]methanesulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide
CID 157711428
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]hexane-1-sulfonamide;2,6-difluoro-3-(hexylsulfonylamino)benzoic acid;ethane;hexane-1-sulfonyl chloride;methane;methyl 3-amino-2,6-difluorobenzoate
CID 157739182
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methylbutane-1-sulfonamide;2,6-difluoro-3-(3-methylbutylsulfonylamino)benzoic acid;methane;methyl 3-amino-2,6-difluorobenzoate;3-methylbutane-1-sulfonyl chloride
CID 157822974
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]ethanesulfonamide;dichloromethane;3-(ethylsulfonylamino)-2,6-difluorobenzoic acid;oxalyl dichloride
CID 158214432
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide;2,6-difluoro-3-(2-methoxyethylsulfonylamino)benzoic acid;methane;methyl 3-amino-2,6-difluorobenzoate;3-methylbutane-1-sulfonyl chloride
CID 158266826
N-(3-acetyl-2,4-difluorophenyl)propane-1-sulfonamide;1-(3-amino-2,6-difluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride
CID 158921769
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(6-fluoro-3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;(3-chloro-6-methyl-1H-indol-5-yl)methanamine
CID 160586157
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide;2,6-difluoro-3-(2-methylpropylsulfonylmethyl)benzoic acid;methyl 3-amino-5-methylbenzoate;methyl 2,6-difluoro-3-(2-methylpropylsulfonylamino)benzoate;2-methylpropane-1-sulfonyl chloride
CID 160700344

Frequently Asked Questions

What is the IUPAC name of 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid?
The IUPAC name of 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid (CID 158187205) is 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid.
What is the SMILES notation for 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid?
The canonical SMILES for 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid is CCCS(=O)(=O)N(c1c(F)ccc(C(=O)Cl)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)N(c1c(F)ccc(C(=O)O)c1F)S(=O)(=O)CCC.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(-c5ccncc5)cc4c3c2)c1F.CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2ccc3[nH]c4ncc(Cl)cc4c3c2)c1F.Clc1cnc2[nH]c3ccccc3c2c1.OB(O)c1ccncc1.
What is the InChIKey of 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid?
The InChIKey is FZHBOWBHEDPKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3S.C21H16ClF2N3O3S.C13H16ClF2NO5S2.C13H17F2NO6S2.C11H7ClN2.C5H6BNO2/c1-2-11-36(34,35)32-24-21(27)5-4-18(23(24)28)25(33)16-3-6-22-19(12-16)20-13-17(14-30-26(20)31-22)15-7-9-29-10-8-15;1-2-7-31(29,30)27-19-16(23)5-4-13(18(19)24)20(28)11-3-6-17-14(8-11)15-9-12(22)10-25-21(15)26-17;1-3-7-23(19,20)17(24(21,22)8-4-2)12-10(15)6-5-9(11(12)16)13(14)18;1-3-7-23(19,20)16(24(21,22)8-4-2)12-10(14)6-5-9(11(12)15)13(17)18;12-7-5-9-8-3-1-2-4-10(8)14-11(9)13-6-7;8-6(9)5-1-3-7-4-2-5/h3-10,12-14,32H,2,11H2,1H3,(H,30,31);3-6,8-10,27H,2,7H2,1H3,(H,25,26);5-6H,3-4,7-8H2,1-2H3;5-6H,3-4,7-8H2,1-2H3,(H,17,18);1-6H,(H,13,14);1-4,8-9H.
What are the key properties of 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid?
3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid has a molecular weight of 2085.26 g/mol, XLogP of 17.18, 30 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2,4-difluorobenzoyl chloride;3-chloro-9H-pyrido[2,3-b]indole;N-[3-(3-chloro-9H-pyrido[2,3-b]indole-6-carbonyl)-2,6-difluorophenyl]propane-1-sulfonamide;N-[2,6-difluoro-3-(3-pyridin-4-yl-9H-pyrido[2,3-b]indole-6-carbonyl)phenyl]propane-1-sulfonamide;pyridin-4-ylboronic acid is sourced from PubChem (CID 158187205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).