3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid

C15H15ClN2O4S — CID 3055090

IUPAC3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
SMILESNc1cc(C(=O)O)cc(S(N)(=O)=O)c1CCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4S/c16-11-4-1-9(2-5-11)3-6-12-13(17)7-10(15(19)20)8-14(12)23(18,21)22/h1-2,4-5,7-8H,3,6,17H2,(H,19,20)(H2,18,21,22)
InChIKeyAUTABXMLRAFZRR-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.05
Rot. Bonds5

About 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid

3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid (PubChem CID 3055090) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
PubChem CID3055090
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid
SMILESNc1cc(C(=O)O)cc(S(N)(=O)=O)c1CCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4S/c16-11-4-1-9(2-5-11)3-6-12-13(17)7-10(15(19)20)8-14(12)23(18,21)22/h1-2,4-5,7-8H,3,6,17H2,(H,19,20)(H2,18,21,22)
InChIKeyAUTABXMLRAFZRR-UHFFFAOYSA-N
XLogP2.05
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
CID 21497817
4-(4-chlorophenoxy)-3-(2-phenylethylamino)-5-sulfamoylbenzoic acid
CID 154374670
3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
CID 21440173
benzoic acid;2,4-dichlorobenzenesulfonamide
CID 175086946
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
3-chloro-4-sulfamoylbenzoic acid
CID 47003139
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
5-amino-6-[(4-chlorophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81440229
4-(4-chlorophenyl)sulfanyl-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312176
2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
CID 162149031
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid?
The IUPAC name of 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid (CID 3055090) is 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid is Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid?
The InChIKey is AUTABXMLRAFZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c16-11-4-1-9(2-5-11)3-6-12-13(17)7-10(15(19)20)8-14(12)23(18,21)22/h1-2,4-5,7-8H,3,6,17H2,(H,19,20)(H2,18,21,22).
What are the key properties of 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid?
3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid has a molecular weight of 354.82 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-chlorophenyl)ethyl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 3055090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).