5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid

C14H18N2O4S — CID 104682880

IUPAC5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
SMILESCC(CCCNS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-11(14(17)18)3-2-10-16-21(19,20)13-6-4-12(5-7-13)8-9-15/h4-7,11,16H,2-3,8,10H2,1H3,(H,17,18)
InChIKeyHXFRGOXBDZWKTD-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.53
Rot. Bonds8

About 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid

5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid (PubChem CID 104682880) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
PubChem CID104682880
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
SMILESCC(CCCNS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-11(14(17)18)3-2-10-16-21(19,20)13-6-4-12(5-7-13)8-9-15/h4-7,11,16H,2-3,8,10H2,1H3,(H,17,18)
InChIKeyHXFRGOXBDZWKTD-UHFFFAOYSA-N
XLogP1.53
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540255
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635
3-[[4-(cyanomethyl)phenyl]sulfonylamino]butanoic acid
CID 79186445
ethyl 3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoate
CID 79196212
N-(2-amino-3-methylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 79196541
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid (CID 104682880) is 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid is CC(CCCNS(=O)(=O)c1ccc(CC#N)cc1)C(=O)O.
What is the InChIKey of 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
The InChIKey is HXFRGOXBDZWKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-11(14(17)18)3-2-10-16-21(19,20)13-6-4-12(5-7-13)8-9-15/h4-7,11,16H,2-3,8,10H2,1H3,(H,17,18).
What are the key properties of 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid?
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104682880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).