2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide

C17H20ClN3O4S — CID 126507913

IUPAC2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
InChIKeyRLGWCJLIGXSPFY-UHFFFAOYSA-N
MW397.88 g/mol
LogP1.71
Rot. Bonds8

About 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide

2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide (PubChem CID 126507913) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
PubChem CID126507913
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25)
InChIKeyRLGWCJLIGXSPFY-UHFFFAOYSA-N
XLogP1.71
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
The IUPAC name of 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide (CID 126507913) is 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
The canonical SMILES for 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl.
What is the InChIKey of 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
The InChIKey is RLGWCJLIGXSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c18-14-10-15(21-11-12-5-2-1-3-6-12)13(9-16(14)26(19,24)25)17(23)20-7-4-8-22/h1-3,5-6,9-10,21-22H,4,7-8,11H2,(H,20,23)(H2,19,24,25).
What are the key properties of 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide has a molecular weight of 397.88 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 126507913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).