2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid

C14H18N2O4S — CID 79186574

IUPAC2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-9-14(2,13(17)18)16-21(19,20)12-6-4-11(5-7-12)8-10-15/h4-7,16H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyLFQUNUJKEHZDJA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.67
Rot. Bonds7

About 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid

2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid (PubChem CID 79186574) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
PubChem CID79186574
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-9-14(2,13(17)18)16-21(19,20)12-6-4-11(5-7-12)8-10-15/h4-7,16H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyLFQUNUJKEHZDJA-UHFFFAOYSA-N
XLogP1.67
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(cyanomethyl)phenyl]carbamoylamino]-2-methylpentanoic acid
CID 62301210
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
2-[(4-ethoxyphenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619270
2-[(3,4-dichlorophenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619247
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-N-ethylacetamide
CID 79184919
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
2-[(6-cyano-3-pyridinyl)sulfonylamino]-2-methylbutanoic acid
CID 114612954
N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
CID 61126681
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid (CID 79186574) is 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid is CCCC(C)(NS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
The InChIKey is LFQUNUJKEHZDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-9-14(2,13(17)18)16-21(19,20)12-6-4-11(5-7-12)8-10-15/h4-7,16H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 79186574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).