3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide

C15H22N2O5S — CID 33100558

IUPAC3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
SMILESCONC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N2O5S/c1-21-13-8-7-12(15(18)16-22-2)11-14(13)23(19,20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18)
InChIKeyOKWRJSLGCWPXCQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.55
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide

3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide (PubChem CID 33100558) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
PubChem CID33100558
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
SMILESCONC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N2O5S/c1-21-13-8-7-12(15(18)16-22-2)11-14(13)23(19,20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18)
InChIKeyOKWRJSLGCWPXCQ-UHFFFAOYSA-N
XLogP1.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 119522835
3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
N-(1-amino-2-methylpropan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119523306
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate
CID 55561416
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
N-(1-amino-2,3-dimethylbutan-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 119607326

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide (CID 33100558) is 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide is CONC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide?
The InChIKey is OKWRJSLGCWPXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-21-13-8-7-12(15(18)16-22-2)11-14(13)23(19,20)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide?
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide has a molecular weight of 342.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide is sourced from PubChem (CID 33100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).