2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide

C13H16N2O3S2 — CID 96695390

IUPAC2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CSCCCC#N)cc1
InChIInChI=1S/C13H16N2O3S2/c1-11-4-6-12(7-5-11)20(17,18)15-13(16)10-19-9-3-2-8-14/h4-7H,2-3,9-10H2,1H3,(H,15,16)
InChIKeyAFBDEGBMIFVSJL-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.84
Rot. Bonds7

About 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide

2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 96695390) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
PubChem CID96695390
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CSCCCC#N)cc1
InChIInChI=1S/C13H16N2O3S2/c1-11-4-6-12(7-5-11)20(17,18)15-13(16)10-19-9-3-2-8-14/h4-7H,2-3,9-10H2,1H3,(H,15,16)
InChIKeyAFBDEGBMIFVSJL-UHFFFAOYSA-N
XLogP1.84
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide 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

2-[2-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7747387
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
2-(3-methylbutylsulfanyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 60575698
triethyl-[(4-methylphenyl)sulfonylcarbamoyl]phosphanium
CID 134977826
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
(4-methylphenyl)sulfonylurea;urea
CID 160676948
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
N-[(3R)-7-cyano-1-phenylsulfanylheptan-3-yl]-4-methylbenzenesulfonamide
CID 135064875
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide
CID 135964006
2-[2-[[4-(hydroxymethyl)phenyl]sulfonylamino]-2-oxoethyl]sulfanylethyl nitrate
CID 25129673

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide (CID 96695390) is 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)CSCCCC#N)cc1.
What is the InChIKey of 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is AFBDEGBMIFVSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-11-4-6-12(7-5-11)20(17,18)15-13(16)10-19-9-3-2-8-14/h4-7H,2-3,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide?
2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 312.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 96695390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).