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

C16H15FN2O4S — CID 2197533

IUPAC2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O4S/c1-11-2-8-14(9-3-11)24(22,23)19-16(18-10-15(20)21)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyUJDRKEYFNDLWKP-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.94
Rot. Bonds5

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

2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid (PubChem CID 2197533) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid
PubChem CID2197533
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN2O4S/c1-11-2-8-14(9-3-11)24(22,23)19-16(18-10-15(20)21)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19)(H,20,21)
InChIKeyUJDRKEYFNDLWKP-UHFFFAOYSA-N
XLogP1.94
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.94
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

{[Phenyl-(toluene-4-sulfonylimino)-methyl]-amino}-acetic acid
CID 2177174
N-[{[(4-chlorophenyl)sulfonyl]imino}(4-fluorophenyl)methyl]glycine
CID 1866905
2-[[[(4-Methylphenyl)sulfonylamino]-phenylmethylidene]amino]-4-methylsulfanylbutanoic acid
CID 3544033
2-[[Benzenesulfonamido(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 4165513
2-[[[(4-Methylphenyl)sulfonylamino]-phenylmethylidene]amino]propanoic acid
CID 2873199
(Z)-N-Cyclohexyl-4-fluoro-N'-(4-methylbenzenesulfonyl)benzene-1-carboximidamide
CID 4303673
N-benzyl-4-fluoro-N'-[(4-methylphenyl)sulfonyl]benzenecarboximidamide
CID 2946110
4-methyl-N'-[({methyl[(4-methylphenyl)sulfonyl]amino}acetyl)oxy]benzenecarboximidamide
CID 9587724
2-(N'-((4-chlorophenyl)sulfonyl)benzimidamido)acetic acid
CID 1846604
2-(4-fluoro-N'-(phenylsulfonyl)benzimidamido)acetic acid
CID 1867844
4-fluoro-N'-[(4-methylphenyl)sulfonyl]-N-propylbenzenecarboximidamide
CID 2946001
(Z)-N-Ethyl-N'-(4-fluorobenzenesulfonyl)benzenecarboximidamide
CID 3336403

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid?
The IUPAC name of 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid (CID 2197533) is 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid is Cc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid?
The InChIKey is UJDRKEYFNDLWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c1-11-2-8-14(9-3-11)24(22,23)19-16(18-10-15(20)21)12-4-6-13(17)7-5-12/h2-9H,10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid?
2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid has a molecular weight of 350.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methylidene]amino]acetic acid is sourced from PubChem (CID 2197533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).