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

C16H16N2O4S — CID 2177174

IUPAC2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-7-9-14(10-8-12)23(21,22)18-16(17-11-15(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyBBMKBRWNSVJSAF-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.80
Rot. Bonds5

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

2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid (PubChem CID 2177174) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid
PubChem CID2177174
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C16H16N2O4S/c1-12-7-9-14(10-8-12)23(21,22)18-16(17-11-15(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyBBMKBRWNSVJSAF-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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
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
4-methyl-N'-[({methyl[(4-methylphenyl)sulfonyl]amino}acetyl)oxy]benzenecarboximidamide
CID 9587724
CBMicro_025929
CID 2855210
2-(N'-((4-chlorophenyl)sulfonyl)benzimidamido)acetic acid
CID 1846604
2-(4-fluoro-N'-(phenylsulfonyl)benzimidamido)acetic acid
CID 1867844
N-cyclohexyl-N'-tosylbenzimidamide
CID 2304844

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid?
The IUPAC name of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid (CID 2177174) is 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid?
The canonical SMILES for 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid is Cc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid?
The InChIKey is BBMKBRWNSVJSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-12-7-9-14(10-8-12)23(21,22)18-16(17-11-15(19)20)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid?
2-[[[(4-methylphenyl)sulfonylamino]-phenylmethylidene]amino]acetic acid has a molecular weight of 332.38 g/mol, XLogP of 1.80, 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]acetic acid is sourced from PubChem (CID 2177174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).