2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid

C16H16N2O4S — CID 3403945

IUPAC2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
SMILESCC(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C16H16N2O4S/c1-12(16(19)20)17-15(13-8-4-2-5-9-13)18-23(21,22)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)(H,19,20)
InChIKeyMSCIYQQZENCOQY-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.88
Rot. Bonds5

About 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid

2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid (PubChem CID 3403945) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
PubChem CID3403945
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
SMILESCC(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C16H16N2O4S/c1-12(16(19)20)17-15(13-8-4-2-5-9-13)18-23(21,22)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)(H,19,20)
InChIKeyMSCIYQQZENCOQY-UHFFFAOYSA-N
XLogP1.88
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-isopropyl-N'-[(4-methylphenyl)sulfonyl]benzenecarboximidamide
CID 2946840
{[Phenyl-(toluene-4-sulfonylimino)-methyl]-amino}-acetic acid
CID 2177174
2-((1,1-Dioxo-1lambda6,2-benzothiazol-3-yl)amino)propanoic acid
CID 135413443
N-((4-fluorophenyl){[(4-methylphenyl)sulfonyl]imino}methyl)glycine
CID 2197533
N-[(Z)-{[(4-methylphenyl)sulfonyl]imino}(phenyl)methyl]phenylalanine
CID 2873453
2-[[[(4-Methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
CID 3544033
2-[[Benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 4165513
N-[{[(4-chlorophenyl)sulfonyl]imino}(phenyl)methyl]alanine
CID 2854665
2-[[[(4-Methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid
CID 2873199
2-[methyl(tosyl)amino]acetic acid [(Z)-[amino(p-tolyl)methylene]amino] ester
CID 9587724
CBMicro_025929
CID 2855210
2-(N'-((4-chlorophenyl)sulfonyl)benzimidamido)acetic acid
CID 1846604

Frequently Asked Questions

What is the IUPAC name of 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
The IUPAC name of 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid (CID 3403945) is 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
The canonical SMILES for 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid is CC(/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
The InChIKey is MSCIYQQZENCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12(16(19)20)17-15(13-8-4-2-5-9-13)18-23(21,22)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid is sourced from PubChem (CID 3403945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).