N-(4-Aminobenzene-1-sulfonyl)phenylalanine

C15H16N2O4S — CID 3112772

IUPAC2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N
InChIInChI=1S/C15H16N2O4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10,16H2,(H,18,19)
InChIKeyAAWOKTGNZABRTQ-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.80
Rot. Bonds6

About N-(4-Aminobenzene-1-sulfonyl)phenylalanine

N-(4-Aminobenzene-1-sulfonyl)phenylalanine (PubChem CID 3112772) has the molecular formula C15H16N2O4S and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound NameN-(4-Aminobenzene-1-sulfonyl)phenylalanine
PubChem CID3112772
Molecular FormulaC15H16N2O4S
Molecular Weight320.40 g/mol
Exact Mass320.08
IUPAC Name2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESC1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N
InChIInChI=1S/C15H16N2O4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10,16H2,(H,18,19)
InChIKeyAAWOKTGNZABRTQ-UHFFFAOYSA-N
XLogP1.80
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity460

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
2-(4''-Amino-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10569743
(R)-2-(4-Benzoylamino-benzenesulfonylamino)-3-phenyl-propionic acid
CID 10574340
Phenyl[(phenylsulfonyl)amino]acetic acid
CID 280707
N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalanine
CID 664225
3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
3-Phenyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 3525535
5-Phenyl-2-(4-phenylazo-benzenesulfonylamino)-pent-4-ynoic acid
CID 9910727
(S)-3-Phenyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-propionic acid
CID 11794109
(s)-(4-Nitro-benzenesulfonylamino)-phenyl-acetic acid
CID 362697

Frequently Asked Questions

What is the IUPAC name of N-(4-Aminobenzene-1-sulfonyl)phenylalanine?
The IUPAC name of N-(4-Aminobenzene-1-sulfonyl)phenylalanine (CID 3112772) is 2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for N-(4-Aminobenzene-1-sulfonyl)phenylalanine?
The canonical SMILES for N-(4-Aminobenzene-1-sulfonyl)phenylalanine is C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N.
What is the InChIKey of N-(4-Aminobenzene-1-sulfonyl)phenylalanine?
The InChIKey is AAWOKTGNZABRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10,16H2,(H,18,19).
What are the key properties of N-(4-Aminobenzene-1-sulfonyl)phenylalanine?
N-(4-Aminobenzene-1-sulfonyl)phenylalanine has a molecular weight of 320.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-Aminobenzene-1-sulfonyl)phenylalanine is sourced from PubChem (CID 3112772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).