N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

C22H26N4O4S2 — CID 4042810

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH]c2c1
InChIInChI=1S/C22H26N4O4S2/c1-30-17-9-10-19-20(14-17)25-22(24-19)31-15-21(27)23-16-7-6-8-18(13-16)32(28,29)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,27)(H,24,25)
InChIKeySCXSVLYXUBRGOD-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.87
Rot. Bonds7

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 4042810) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID4042810
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH]c2c1
InChIInChI=1S/C22H26N4O4S2/c1-30-17-9-10-19-20(14-17)25-22(24-19)31-15-21(27)23-16-7-6-8-18(13-16)32(28,29)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,27)(H,24,25)
InChIKeySCXSVLYXUBRGOD-UHFFFAOYSA-N
XLogP3.87
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4878906
2-chloro-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 2166318
2-[6-(azepan-1-ylsulfonyl)-4-methylquinolin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 46367251
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 17138634
N-[3-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]phenyl]adamantane-1-carboxamide
CID 2939124
N-(2,6-difluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2081440
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1304709
N-(3-bromo-4-methylphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7225656
N-(3-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706804
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1399536

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 4042810) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is COc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)[nH]c2c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is SCXSVLYXUBRGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-30-17-9-10-19-20(14-17)25-22(24-19)31-15-21(27)23-16-7-6-8-18(13-16)32(28,29)26-11-4-2-3-5-12-26/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4042810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).