2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid

C14H13ClN2O4S — CID 688341

IUPAC2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl
InChIInChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
InChIKeyQQLNFWFHBAFHPR-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.30
Rot. Bonds5

About 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid

2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid (PubChem CID 688341) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
PubChem CID688341
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl
InChIInChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
InChIKeyQQLNFWFHBAFHPR-UHFFFAOYSA-N
XLogP2.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid?
The IUPAC name of 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid (CID 688341) is 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl.
What is the InChIKey of 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid?
The InChIKey is QQLNFWFHBAFHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21).
What are the key properties of 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid?
2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid has a molecular weight of 340.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid is sourced from PubChem (CID 688341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).