3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide

C22H31N3O3S — CID 139391335

IUPAC3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C22H31N3O3S/c1-28-15-14-24-29(26,27)20-12-13-21(25-19-10-6-3-7-11-19)22(16-20)23-17-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,19,23-25H,3,6-7,10-11,14-15,17H2,1H3
InChIKeyJVBRLMPILNHCFZ-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.97
Rot. Bonds10

About 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide

3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 139391335) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID139391335
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C22H31N3O3S/c1-28-15-14-24-29(26,27)20-12-13-21(25-19-10-6-3-7-11-19)22(16-20)23-17-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,19,23-25H,3,6-7,10-11,14-15,17H2,1H3
InChIKeyJVBRLMPILNHCFZ-UHFFFAOYSA-N
XLogP3.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide 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-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide (CID 139391335) is 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is JVBRLMPILNHCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-28-15-14-24-29(26,27)20-12-13-21(25-19-10-6-3-7-11-19)22(16-20)23-17-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,19,23-25H,3,6-7,10-11,14-15,17H2,1H3.
What are the key properties of 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide?
3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 139391335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).