3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide

C25H32N4O3S — CID 24553342

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1cnc2ccccc21
InChIInChI=1S/C25H32N4O3S/c30-25(26-16-7-17-28-20-27-23-8-3-4-9-24(23)28)15-12-21-10-13-22(14-11-21)33(31,32)29-18-5-1-2-6-19-29/h3-4,8-11,13-14,20H,1-2,5-7,12,15-19H2,(H,26,30)
InChIKeyFYNUFCUGPLLHIN-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.74
Rot. Bonds9

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide (PubChem CID 24553342) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide
PubChem CID24553342
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1cnc2ccccc21
InChIInChI=1S/C25H32N4O3S/c30-25(26-16-7-17-28-20-27-23-8-3-4-9-24(23)28)15-12-21-10-13-22(14-11-21)33(31,32)29-18-5-1-2-6-19-29/h3-4,8-11,13-14,20H,1-2,5-7,12,15-19H2,(H,26,30)
InChIKeyFYNUFCUGPLLHIN-UHFFFAOYSA-N
XLogP3.74
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzimidazole
CID 66613922
N-(3-aminopropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119405466
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 30954787
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131
N-(3-methoxypropyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064294
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55735202
N-(4-morpholin-4-ylbutyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55742177
N-(2-benzylsulfanylethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27861128
ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55457895
3-(benzimidazol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17480456

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide (CID 24553342) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1cnc2ccccc21.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide?
The InChIKey is FYNUFCUGPLLHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c30-25(26-16-7-17-28-20-27-23-8-3-4-9-24(23)28)15-12-21-10-13-22(14-11-21)33(31,32)29-18-5-1-2-6-19-29/h3-4,8-11,13-14,20H,1-2,5-7,12,15-19H2,(H,26,30).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide has a molecular weight of 468.62 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide is sourced from PubChem (CID 24553342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).