4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide

C26H26N4O3S — CID 4144969

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H26N4O3S/c31-26(20-11-15-22(16-12-20)34(32,33)30-17-5-1-2-6-18-30)27-21-13-9-19(10-14-21)25-28-23-7-3-4-8-24(23)29-25/h3-4,7-16H,1-2,5-6,17-18H2,(H,27,31)(H,28,29)
InChIKeyGVAHCAHNMSKEHC-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.05
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide (PubChem CID 4144969) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide
PubChem CID4144969
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H26N4O3S/c31-26(20-11-15-22(16-12-20)34(32,33)30-17-5-1-2-6-18-30)27-21-13-9-19(10-14-21)25-28-23-7-3-4-8-24(23)29-25/h3-4,7-16H,1-2,5-6,17-18H2,(H,27,31)(H,28,29)
InChIKeyGVAHCAHNMSKEHC-UHFFFAOYSA-N
XLogP5.05
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1H-1,3-benzodiazol-2-yl)methyl]benzamide
CID 687915
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide
CID 23646431
2-(4-sulfamoylphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxamide
CID 25164661
N-[3-(1H-benzimidazol-2-yl)propyl]-4-fluorobenzamide
CID 3429810
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-benzamide
CID 675103
2-[1-(benzenesulfonyl)piperidin-4-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 25190740
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-4-methylbenzene-1-sulfonamide
CID 11679024
N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylpropanamide
CID 23646425
N-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]benzamide
CID 955215
(4-Benzyl-piperazin-1-yl)-(2-methyl-1H-benzoimidazol-5-yl)-methanone
CID 6487925
2-[(4-acetylphenyl)sulfonylamino]-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 16348163
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[(2,2-dimethylpropanoyl)amino]benzamide
CID 1271219

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide (CID 4144969) is 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide?
The InChIKey is GVAHCAHNMSKEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-26(20-11-15-22(16-12-20)34(32,33)30-17-5-1-2-6-18-30)27-21-13-9-19(10-14-21)25-28-23-7-3-4-8-24(23)29-25/h3-4,7-16H,1-2,5-6,17-18H2,(H,27,31)(H,28,29).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide has a molecular weight of 474.59 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-(1H-benzimidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 4144969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).