4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid

C14H12ClNO4S — CID 852336

IUPAC4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO4S/c15-12-2-1-3-13(8-12)21(19,20)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyCTNSYQWHQNQSIT-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.52
Rot. Bonds5

About 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid

4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid (PubChem CID 852336) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid
PubChem CID852336
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H12ClNO4S/c15-12-2-1-3-13(8-12)21(19,20)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18)
InChIKeyCTNSYQWHQNQSIT-UHFFFAOYSA-N
XLogP2.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
4-[(N-benzyl-4-chlorobenzenesulfonamido)methyl]benzoic acid
CID 2396278
2-(Benzylsulfamoyl)benzoic acid
CID 83379931
4-{[(4-Chloro-benzenesulfonyl)-(2-fluoro-benzyl)-amino]-methyl}-2-fluorobenzoic acid
CID 46891328
4-[[(4-Chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
CID 66978859
3-(Benzylsulfamoyl)-4-chlorobenzoic acid
CID 683830
4-((4-Tert-butylbenzenesulfonamido)methyl)benzoic acid
CID 773537
3-[2-(4-Chlorophenyl)ethylsulfamoyl]benzoic acid
CID 45414688
3-[2-(3-Chlorophenyl)ethylsulfamoyl]benzoic acid
CID 45415334
4-Chloro-3-{[(4-sulfamoylphenyl)methyl]sulfamoyl}benzoic acid
CID 2440888
4-(((3-(Trifluoromethyl)phenyl)sulfonamido)methyl)benzoic acid
CID 984839
3-(Benzylsulfamoyl)benzoic acid
CID 684905

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid (CID 852336) is 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid is O=C(O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is CTNSYQWHQNQSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c15-12-2-1-3-13(8-12)21(19,20)16-9-10-4-6-11(7-5-10)14(17)18/h1-8,16H,9H2,(H,17,18).
What are the key properties of 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid?
4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 325.77 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 852336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).