4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid

C10H13ClN2O4S — CID 55180982

IUPAC4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
SMILESCS(=O)(=O)NCCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C10H13ClN2O4S/c1-18(16,17)13-5-4-12-9-6-7(11)2-3-8(9)10(14)15/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyOBPKPSQXZGEHPW-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.00
Rot. Bonds6

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

4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid (PubChem CID 55180982) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
PubChem CID55180982
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid
SMILESCS(=O)(=O)NCCNc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C10H13ClN2O4S/c1-18(16,17)13-5-4-12-9-6-7(11)2-3-8(9)10(14)15/h2-3,6,12-13H,4-5H2,1H3,(H,14,15)
InChIKeyOBPKPSQXZGEHPW-UHFFFAOYSA-N
XLogP1.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
CID 63081984
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
CID 63688405
4-chloro-2-(methylsulfamoylamino)benzoic acid
CID 114805243
sodium 2-(2-carboxy-5-chloroanilino)acetate
CID 66684909
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
4-chloro-2-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900803
3-chloro-2-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 107061881
4-fluoro-2-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61202622
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
2-chloro-6-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 43546272

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid (CID 55180982) is 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid is CS(=O)(=O)NCCNc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid?
The InChIKey is OBPKPSQXZGEHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-18(16,17)13-5-4-12-9-6-7(11)2-3-8(9)10(14)15/h2-3,6,12-13H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid?
4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid has a molecular weight of 292.74 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(methanesulfonamido)ethylamino]benzoic acid is sourced from PubChem (CID 55180982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).