N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide

C22H26N4O4S — CID 155565743

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C22H26N4O4S/c1-30-21-11-10-17(31(28,29)26-12-6-2-3-7-13-26)14-19(21)24-22(27)15-25-16-23-18-8-4-5-9-20(18)25/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3,(H,24,27)
InChIKeyDNDXVDRFUPEWLN-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.25
Rot. Bonds6

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide (PubChem CID 155565743) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide
PubChem CID155565743
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2ccccc21
InChIInChI=1S/C22H26N4O4S/c1-30-21-11-10-17(31(28,29)26-12-6-2-3-7-13-26)14-19(21)24-22(27)15-25-16-23-18-8-4-5-9-20(18)25/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3,(H,24,27)
InChIKeyDNDXVDRFUPEWLN-UHFFFAOYSA-N
XLogP3.25
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide (CID 155565743) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cn1cnc2ccccc21.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide?
The InChIKey is DNDXVDRFUPEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-30-21-11-10-17(31(28,29)26-12-6-2-3-7-13-26)14-19(21)24-22(27)15-25-16-23-18-8-4-5-9-20(18)25/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3,(H,24,27).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide has a molecular weight of 442.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(benzimidazol-1-yl)acetamide is sourced from PubChem (CID 155565743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).