N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C18H24N4O3S2 — CID 4878783

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H24N4O3S2/c1-21-12-9-19-18(21)26-14-17(23)20-15-7-6-8-16(13-15)27(24,25)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,20,23)
InChIKeyFUIVUWCTSLMJJC-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.72
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 4878783) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID4878783
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H24N4O3S2/c1-21-12-9-19-18(21)26-14-17(23)20-15-7-6-8-16(13-15)27(24,25)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,20,23)
InChIKeyFUIVUWCTSLMJJC-UHFFFAOYSA-N
XLogP2.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 4878783) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is FUIVUWCTSLMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-21-12-9-19-18(21)26-14-17(23)20-15-7-6-8-16(13-15)27(24,25)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,20,23).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 408.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4878783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).