2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid

C17H16N2O4S — CID 146128500

IUPAC2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid
SMILESCc1cccc(C(NS(=O)(=O)c2ccc(C#N)cc2)C(=O)O)c1C
InChIInChI=1S/C17H16N2O4S/c1-11-4-3-5-15(12(11)2)16(17(20)21)19-24(22,23)14-8-6-13(10-18)7-9-14/h3-9,16,19H,1-2H3,(H,20,21)
InChIKeyYBKNTHRFYBHISU-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.28
Rot. Bonds5

About 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid

2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid (PubChem CID 146128500) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid
PubChem CID146128500
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid
SMILESCc1cccc(C(NS(=O)(=O)c2ccc(C#N)cc2)C(=O)O)c1C
InChIInChI=1S/C17H16N2O4S/c1-11-4-3-5-15(12(11)2)16(17(20)21)19-24(22,23)14-8-6-13(10-18)7-9-14/h3-9,16,19H,1-2H3,(H,20,21)
InChIKeyYBKNTHRFYBHISU-UHFFFAOYSA-N
XLogP2.28
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
4-cyano-N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzenesulfonamide
CID 25047906
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 42999070
N-(2-chloro-6-methylphenyl)-4-cyanobenzenesulfonamide
CID 66254566
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2R)-2-[[4-(3-cyanophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57397306
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
2-[(4-cyanophenyl)sulfonylamino]-3-(2-fluorophenyl)propanoic acid
CID 151395385
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
4-cyano-N-[(2S,3S)-1-hydroxy-3-phenylbutan-2-yl]benzenesulfonamide
CID 97239362

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid?
The IUPAC name of 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid (CID 146128500) is 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid is Cc1cccc(C(NS(=O)(=O)c2ccc(C#N)cc2)C(=O)O)c1C.
What is the InChIKey of 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid?
The InChIKey is YBKNTHRFYBHISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11-4-3-5-15(12(11)2)16(17(20)21)19-24(22,23)14-8-6-13(10-18)7-9-14/h3-9,16,19H,1-2H3,(H,20,21).
What are the key properties of 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid?
2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid has a molecular weight of 344.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)sulfonylamino]-2-(2,3-dimethylphenyl)acetic acid is sourced from PubChem (CID 146128500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).