N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide

C38H28ClFN8O4S2 — CID 123941386

IUPACN-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide
SMILESCN(c1ccccc1Cl)S(=O)(=O)c1ccc2nc(-c3cccc(-c4cccc(N(C)S(=O)(=O)c5ccc6nc(-c7ccccn7)[nH]c6c5)c4F)n3)[nH]c2c1
InChIInChI=1S/C38H28ClFN8O4S2/c1-47(34-14-4-3-10-26(34)39)53(49,50)23-16-19-29-33(21-23)46-38(44-29)31-13-8-12-27(42-31)25-9-7-15-35(36(25)40)48(2)54(51,52)24-17-18-28-32(22-24)45-37(43-28)30-11-5-6-20-41-30/h3-22H,1-2H3,(H,43,45)(H,44,46)
InChIKeyAJJQDQBZSAHCNV-UHFFFAOYSA-N
MW779.28 g/mol
LogP7.67
Rot. Bonds9

About N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide

N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide (PubChem CID 123941386) has the molecular formula C38H28ClFN8O4S2 and a molecular weight of 779.28 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide
PubChem CID123941386
Molecular FormulaC38H28ClFN8O4S2
Molecular Weight779.28 g/mol
Exact Mass778.13
IUPAC NameN-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide
SMILESCN(c1ccccc1Cl)S(=O)(=O)c1ccc2nc(-c3cccc(-c4cccc(N(C)S(=O)(=O)c5ccc6nc(-c7ccccn7)[nH]c6c5)c4F)n3)[nH]c2c1
InChIInChI=1S/C38H28ClFN8O4S2/c1-47(34-14-4-3-10-26(34)39)53(49,50)23-16-19-29-33(21-23)46-38(44-29)31-13-8-12-27(42-31)25-9-7-15-35(36(25)40)48(2)54(51,52)24-17-18-28-32(22-24)45-37(43-28)30-11-5-6-20-41-30/h3-22H,1-2H3,(H,43,45)(H,44,46)
InChIKeyAJJQDQBZSAHCNV-UHFFFAOYSA-N
XLogP7.67
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.28
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2-amino-3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53387571
N-[5-(3H-benzimidazol-5-yl)-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53387572
4-({5-chloro-4-[1-(3-fluorobenzyl)-1H-benzimidazol-6-yl]pyridin-2-yl}amino)benzenesulfonamide
CID 90413185
5-chloro-N-[2,4-difluoro-3-[5-fluoro-1-(1H-imidazol-2-yl)imidazo[1,5-a]pyridine-6-yl]phenyl]-2-methylpyridine-3-sulfonamide
CID 164593728
N-[3-[1-(1H-1,3-benzodiazol-2-yl)imidazo[1,5-a]pyrazin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methylpyridine-3-sulfonamide
CID 164593754
5-chloro-N-(2,4-difluoro-3-(1-(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-2-yl)imidazo[1,5-a]pyridin-6-yl)phenyl)-2-methylpyridine-3-sulfonamide
CID 164594002
5-chloro-N-[2,4-difluoro-3-[(6R)-1-(1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methylpyridine-3-sulfonamide
CID 164594049
N-(2,4-difluoro-3-(1-(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-2-yl) imidazo[1,5-a]pyridin-6-yl)phenyl)-5-fluoro-2-methylpyridine-3-sulfonamide
CID 164594058
5-chloro-N-[2,4-difluoro-3-[1-(1H-imidazol-2-yl)imidazo[1,5-a]pyridin-6-yl]phenyl]-2-methylpyridine-3-sulfonamide
CID 164594224
5-chloro-N-[2,4-difluoro-3-[5-(1H-imidazol-2-yl)imidazo[1,5-b]pyridazin-2-yl]phenyl]-2-methylpyridine-3-sulfonamide
CID 164594359
5-chloro-N-(3-(1-(4,5-dimethyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridin-6-yl)-2,4-difluorophenyl)-2-methylpyridine-3-sulfonamide
CID 164594458
5-chloro-N-[2,4-difluoro-3-[(6S)-1-(1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methylpyridine-3-sulfonamide
CID 164594508

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide (CID 123941386) is N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide is CN(c1ccccc1Cl)S(=O)(=O)c1ccc2nc(-c3cccc(-c4cccc(N(C)S(=O)(=O)c5ccc6nc(-c7ccccn7)[nH]c6c5)c4F)n3)[nH]c2c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is AJJQDQBZSAHCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClFN8O4S2/c1-47(34-14-4-3-10-26(34)39)53(49,50)23-16-19-29-33(21-23)46-38(44-29)31-13-8-12-27(42-31)25-9-7-15-35(36(25)40)48(2)54(51,52)24-17-18-28-32(22-24)45-37(43-28)30-11-5-6-20-41-30/h3-22H,1-2H3,(H,43,45)(H,44,46).
What are the key properties of N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide?
N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 779.28 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 123941386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).