3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide

C17H26ClN3O2S — CID 101272325

IUPAC3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(/N=C/C2CCCCCN2)c1
InChIInChI=1S/C17H26ClN3O2S/c1-3-21(4-2)24(22,23)15-9-10-16(18)17(12-15)20-13-14-8-6-5-7-11-19-14/h9-10,12-14,19H,3-8,11H2,1-2H3/b20-13+
InChIKeyXWIKTUMAULUJRC-DEDYPNTBSA-N
MW371.93 g/mol
LogP3.61
Rot. Bonds6

About 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide

3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide (PubChem CID 101272325) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide
PubChem CID101272325
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(/N=C/C2CCCCCN2)c1
InChIInChI=1S/C17H26ClN3O2S/c1-3-21(4-2)24(22,23)15-9-10-16(18)17(12-15)20-13-14-8-6-5-7-11-19-14/h9-10,12-14,19H,3-8,11H2,1-2H3/b20-13+
InChIKeyXWIKTUMAULUJRC-DEDYPNTBSA-N
XLogP3.61
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide 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 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide (CID 101272325) is 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(/N=C/C2CCCCCN2)c1.
What is the InChIKey of 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide?
The InChIKey is XWIKTUMAULUJRC-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H26ClN3O2S/c1-3-21(4-2)24(22,23)15-9-10-16(18)17(12-15)20-13-14-8-6-5-7-11-19-14/h9-10,12-14,19H,3-8,11H2,1-2H3/b20-13+.
What are the key properties of 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide?
3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide has a molecular weight of 371.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-ylmethylideneamino)-4-chloro-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 101272325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).