3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid

C11H15ClN2O4S — CID 106342805

IUPAC3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
SMILESCCNS(=O)(=O)CCNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-2-14-19(17,18)6-5-13-10-4-3-8(11(15)16)7-9(10)12/h3-4,7,13-14H,2,5-6H2,1H3,(H,15,16)
InChIKeyPMBLWQOOMWLSAW-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.39
Rot. Bonds7

About 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid

3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid (PubChem CID 106342805) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
PubChem CID106342805
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
SMILESCCNS(=O)(=O)CCNc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-2-14-19(17,18)6-5-13-10-4-3-8(11(15)16)7-9(10)12/h3-4,7,13-14H,2,5-6H2,1H3,(H,15,16)
InChIKeyPMBLWQOOMWLSAW-UHFFFAOYSA-N
XLogP1.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(propylamino)benzoic acid
CID 63089109
5-chloro-6-[2-(ethylsulfamoyl)ethylamino]pyridine-3-carboxylic acid
CID 106339921
3-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342809
3-(ethylsulfamoyl)-4-(2-hydroxyethylamino)benzoic acid
CID 99977266
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
2-bromo-4-[2-(ethylsulfamoyl)ethylamino]-3-fluorobenzoic acid
CID 106342808
2-(5-chloro-2-cyanoanilino)-N-ethylethanesulfonamide
CID 106338134
3-chloro-4-(3,7,11-trimethyldodecylamino)benzoic acid
CID 20536446
3-chloro-4-(ethylsulfinylamino)benzoic acid
CID 127020272
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114541167
3-chloro-2-[2-(ethylsulfamoyl)ethylamino]pyridine-4-carboxylic acid
CID 106342812

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid (CID 106342805) is 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid is CCNS(=O)(=O)CCNc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid?
The InChIKey is PMBLWQOOMWLSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-2-14-19(17,18)6-5-13-10-4-3-8(11(15)16)7-9(10)12/h3-4,7,13-14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid?
3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid has a molecular weight of 306.77 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid is sourced from PubChem (CID 106342805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).