2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

C18H18N2O4S — CID 175237902

IUPAC2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)c(C#N)c1)C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)15-8-9-16(14(10-15)11-19)13-6-4-3-5-7-13/h3-10,12,17,20H,1-2H3,(H,21,22)
InChIKeyQIWCIGCXEMKZEV-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.61
Rot. Bonds6

About 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 175237902) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID175237902
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)c(C#N)c1)C(=O)O
InChIInChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)15-8-9-16(14(10-15)11-19)13-6-4-3-5-7-13/h3-10,12,17,20H,1-2H3,(H,21,22)
InChIKeyQIWCIGCXEMKZEV-UHFFFAOYSA-N
XLogP2.61
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-[(1-carboxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 3476550
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 51702634
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
(2S)-2-[[4-(4-bromo-2-fluorophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10788733

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 175237902) is 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)c(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QIWCIGCXEMKZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12(2)17(18(21)22)20-25(23,24)15-8-9-16(14(10-15)11-19)13-6-4-3-5-7-13/h3-10,12,17,20H,1-2H3,(H,21,22).
What are the key properties of 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 358.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 175237902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).