2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide

C18H22ClN3O3S — CID 126507891

IUPAC2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIInChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyCFAJZNAOOOFZDC-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.13
Rot. Bonds8

About 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide

2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide (PubChem CID 126507891) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide
PubChem CID126507891
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1
InChIInChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25)
InChIKeyCFAJZNAOOOFZDC-UHFFFAOYSA-N
XLogP3.13
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide 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 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide?
The IUPAC name of 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide (CID 126507891) is 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide.
What is the SMILES notation for 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide?
The canonical SMILES for 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide?
The InChIKey is CFAJZNAOOOFZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-2-3-9-21-18(23)14-10-17(26(20,24)25)15(19)11-16(14)22-12-13-7-5-4-6-8-13/h4-8,10-11,22H,2-3,9,12H2,1H3,(H,21,23)(H2,20,24,25).
What are the key properties of 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide?
2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide has a molecular weight of 395.91 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-butyl-4-chloro-5-sulfamoylbenzamide is sourced from PubChem (CID 126507891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).