2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid

C14H18N2O4S — CID 43468038

IUPAC2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)12(13(17)18)16-21(19,20)9-11-6-4-10(8-15)5-7-11/h4-7,12,16H,9H2,1-3H3,(H,17,18)
InChIKeyYYKZQMHRZPOBLV-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.48
Rot. Bonds5

About 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid

2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 43468038) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID43468038
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)12(13(17)18)16-21(19,20)9-11-6-4-10(8-15)5-7-11/h4-7,12,16H,9H2,1-3H3,(H,17,18)
InChIKeyYYKZQMHRZPOBLV-UHFFFAOYSA-N
XLogP1.48
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
N-(1-aminopropan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 63731343
2-(ethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468064
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124792
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
1-(4-cyanophenyl)-N-(2,2-dimethylbutyl)methanesulfonamide
CID 103461770
4-(1-sulfanylethylsulfonylmethyl)benzonitrile
CID 167244875
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
CID 43387978
1-(4-cyanophenyl)-N-(3-methylbut-2-enyl)methanesulfonamide
CID 106189115

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid (CID 43468038) is 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is YYKZQMHRZPOBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,3)12(13(17)18)16-21(19,20)9-11-6-4-10(8-15)5-7-11/h4-7,12,16H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid?
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43468038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).