N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C29H21N5O3S — CID 58026623

IUPACN-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C29H21N5O3S/c35-28(27-16-21-8-4-5-9-22(21)18-30-27)33-29-31-25-15-12-23(17-26(25)32-29)34-38(36,37)24-13-10-20(11-14-24)19-6-2-1-3-7-19/h1-18,34H,(H2,31,32,33,35)
InChIKeyGDDANBBIUOSWLG-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.83
Rot. Bonds6

About N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026623) has the molecular formula C29H21N5O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026623
Molecular FormulaC29H21N5O3S
Molecular Weight519.59 g/mol
Exact Mass519.14
IUPAC NameN-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C29H21N5O3S/c35-28(27-16-21-8-4-5-9-22(21)18-30-27)33-29-31-25-15-12-23(17-26(25)32-29)34-38(36,37)24-13-10-20(11-14-24)19-6-2-1-3-7-19/h1-18,34H,(H2,31,32,33,35)
InChIKeyGDDANBBIUOSWLG-UHFFFAOYSA-N
XLogP5.83
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026405
N-(1H-benzimidazol-2-yl)-3-(phenylsulfamoyl)benzamide
CID 155294875
N-(1H-benzimidazol-2-yl)-4-[(4-bromophenyl)sulfonylamino]benzamide
CID 35808303
N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide
CID 58190704
N-(2-pyridin-3-yl-3H-benzimidazol-5-yl)benzenesulfonamide
CID 53370749
N-(1H-benzimidazol-2-yl)-3-[(4-bromophenyl)sulfamoyl]benzamide
CID 27649646
2-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10115542
N-(1H-benzimidazol-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 24539531
N-(3-chlorophenyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 22430107
N-[6-[6-(5-phenyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]benzamide
CID 177417109
N-[2-[(5-chlorothiophen-2-yl)sulfonylamino]-3H-benzimidazol-5-yl]benzamide
CID 10113684
N-(1H-benzimidazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 27649737

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026623) is N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is GDDANBBIUOSWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O3S/c35-28(27-16-21-8-4-5-9-22(21)18-30-27)33-29-31-25-15-12-23(17-26(25)32-29)34-38(36,37)24-13-10-20(11-14-24)19-6-2-1-3-7-19/h1-18,34H,(H2,31,32,33,35).
What are the key properties of N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-phenylphenyl)sulfonylamino]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).