2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid

C17H18N2O4S — CID 2873199

IUPAC2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/C(C)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21)
InChIKeyDGRGXXXHTORCTD-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.19
Rot. Bonds5

About 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid

2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid (PubChem CID 2873199) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid
PubChem CID2873199
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/C(C)C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21)
InChIKeyDGRGXXXHTORCTD-UHFFFAOYSA-N
XLogP2.19
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.19
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
4-methyl-N'-[({methyl[(4-methylphenyl)sulfonyl]amino}acetyl)oxy]benzenecarboximidamide
CID 9587724
CBMicro_025929
CID 2855210
2-((1,1-Dioxidobenzo(d)isothiazol-3-yl)amino)-3-methylpentanoic acid
CID 135457768
2-(4-fluoro-N'-(phenylsulfonyl)benzimidamido)acetic acid
CID 1867844

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid?
The IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid (CID 2873199) is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid?
The canonical SMILES for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid is Cc1ccc(S(=O)(=O)N/C(=N/C(C)C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid?
The InChIKey is DGRGXXXHTORCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-8-10-15(11-9-12)24(22,23)19-16(18-13(2)17(20)21)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid?
2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid is sourced from PubChem (CID 2873199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).