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

C16H16N2O4S — CID 2196031

IUPAC3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N2O4S/c19-15(20)11-12-17-16(13-7-3-1-4-8-13)18-23(21,22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20)
InChIKeyHZJZWUBKCCETFH-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.89
Rot. Bonds6

About 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid

3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid (PubChem CID 2196031) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
PubChem CID2196031
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid
SMILESO=C(O)CC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N2O4S/c19-15(20)11-12-17-16(13-7-3-1-4-8-13)18-23(21,22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20)
InChIKeyHZJZWUBKCCETFH-UHFFFAOYSA-N
XLogP1.89
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.89
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-(benzenesulfonyl)-N'-hexylbenzenecarboximidamide
CID 3787959
2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetate
CID 7164051
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
4-amino-N-(benzenesulfonyl)benzamide
CID 12876556
(2S)-2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoate
CID 7472553
N'-tert-butyl-N-(4-chlorophenyl)sulfonylbenzenecarboximidamide
CID 2830707
N-(benzenesulfonyl)-4-methylpentanamide
CID 47108729
N-(benzenesulfonyl)-2-(4-hydroxyphenyl)acetamide
CID 139754141
N'-[2-(4-sulfamoylphenyl)ethyl]-N-thiophen-2-ylsulfonylbenzenecarboximidamide
CID 2346066
N'-dichlorophosphoryl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 3514861
benzenesulfonic acid;butanedioic acid;propanedioic acid
CID 130302786
methyl N-(benzenesulfonyl)carbamate
CID 676519

Frequently Asked Questions

What is the IUPAC name of 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
The IUPAC name of 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid (CID 2196031) is 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
The canonical SMILES for 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid is O=C(O)CC/N=C(/NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
The InChIKey is HZJZWUBKCCETFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-15(20)11-12-17-16(13-7-3-1-4-8-13)18-23(21,22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid?
3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzenesulfonamido(phenyl)methylidene]amino]propanoic acid is sourced from PubChem (CID 2196031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).