2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid

C21H20N2O4S — CID 133144406

IUPAC2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid
SMILESCC(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-15(16-8-4-2-5-9-16)22-20-13-12-18(14-19(20)21(24)25)28(26,27)23-17-10-6-3-7-11-17/h2-15,22-23H,1H3,(H,24,25)
InChIKeyRIIIXBQWZTZFDY-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.36
Rot. Bonds7

About 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid

2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid (PubChem CID 133144406) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid
PubChem CID133144406
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid
SMILESCC(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C21H20N2O4S/c1-15(16-8-4-2-5-9-16)22-20-13-12-18(14-19(20)21(24)25)28(26,27)23-17-10-6-3-7-11-17/h2-15,22-23H,1H3,(H,24,25)
InChIKeyRIIIXBQWZTZFDY-UHFFFAOYSA-N
XLogP4.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99984493
2-(methylamino)-5-(phenylsulfamoyl)benzoic acid
CID 99988698
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
4-fluoro-3-methyl-N-[4-(1-phenylethylamino)phenyl]benzenesulfonamide
CID 112982261
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(1-phenylethyl)benzamide
CID 46522983
2-[[(2R)-butan-2-yl]amino]-5-(2-methylpropylsulfamoyl)benzoic acid
CID 99982018
5-(benzylsulfamoyl)-2-[[(2R)-butan-2-yl]amino]benzoic acid
CID 99984205
5-(dimethylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 60702313
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
4-(1-hydroxyethyl)-N-phenylbenzenesulfonamide
CID 43507245
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
3-(phenylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99980018

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid?
The IUPAC name of 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid (CID 133144406) is 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid?
The canonical SMILES for 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid is CC(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid?
The InChIKey is RIIIXBQWZTZFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15(16-8-4-2-5-9-16)22-20-13-12-18(14-19(20)21(24)25)28(26,27)23-17-10-6-3-7-11-17/h2-15,22-23H,1H3,(H,24,25).
What are the key properties of 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid?
2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid is sourced from PubChem (CID 133144406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).