4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid

C15H15ClN2O6S2 — CID 166391621

IUPAC4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid
SMILESCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C15H15ClN2O6S2/c1-2-18(11-5-3-10(4-6-11)15(19)20)26(23,24)14-9-12(25(17,21)22)7-8-13(14)16/h3-9H,2H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeyOXTKNPIJTCKIFP-UHFFFAOYSA-N
MW418.88 g/mol
LogP1.90
Rot. Bonds6

About 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid

4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid (PubChem CID 166391621) has the molecular formula C15H15ClN2O6S2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid
PubChem CID166391621
Molecular FormulaC15H15ClN2O6S2
Molecular Weight418.88 g/mol
Exact Mass418.01
IUPAC Name4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid
SMILESCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C15H15ClN2O6S2/c1-2-18(11-5-3-10(4-6-11)15(19)20)26(23,24)14-9-12(25(17,21)22)7-8-13(14)16/h3-9H,2H2,1H3,(H,19,20)(H2,17,21,22)
InChIKeyOXTKNPIJTCKIFP-UHFFFAOYSA-N
XLogP1.90
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-chloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263286
4-chloro-3-ethylsulfonylbenzenesulfonamide
CID 54596106
N-(4-bromophenyl)-2,5-dichloro-N-ethylbenzenesulfonamide
CID 100506692
ethyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonyl-ethylamino]benzoate
CID 100509655
4-chloro-3-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271122
4-(N-(4-sulfamoylphenyl)anilino)benzoic acid
CID 174477700
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
ethyl N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]carbamate
CID 3647141
5-[(4-chlorophenyl)sulfonyl-ethylamino]pyridine-3-carboxylic acid
CID 5263641
3-acetamido-N-[4-chloro-3-[ethyl(phenyl)sulfamoyl]phenyl]benzamide
CID 42992579

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid?
The IUPAC name of 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid (CID 166391621) is 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid.
What is the SMILES notation for 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid?
The canonical SMILES for 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid is CCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cc(S(N)(=O)=O)ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid?
The InChIKey is OXTKNPIJTCKIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O6S2/c1-2-18(11-5-3-10(4-6-11)15(19)20)26(23,24)14-9-12(25(17,21)22)7-8-13(14)16/h3-9H,2H2,1H3,(H,19,20)(H2,17,21,22).
What are the key properties of 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid?
4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid has a molecular weight of 418.88 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-sulfamoylphenyl)sulfonyl-ethylamino]benzoic acid is sourced from PubChem (CID 166391621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).