2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate

C11H12N2O4S — CID 101122672

IUPAC2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCC#N)cc1
InChIInChI=1S/C11H12N2O4S/c1-9-3-5-10(6-4-9)18(15,16)13-11(14)17-8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14)
InChIKeyFQGRCHJHKBNCTI-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.32
Rot. Bonds4

About 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate

2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 101122672) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID101122672
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCC#N)cc1
InChIInChI=1S/C11H12N2O4S/c1-9-3-5-10(6-4-9)18(15,16)13-11(14)17-8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14)
InChIKeyFQGRCHJHKBNCTI-UHFFFAOYSA-N
XLogP1.32
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate 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

5-methylhexa-3,4-dienyl N-(4-methylphenyl)sulfonylcarbamate
CID 101084497
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
2-(3-cyanopropylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 96695390
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
1-aminopropan-2-yl N-(4-methylphenyl)sulfonylcarbamate
CID 110192023
(4-methylphenyl)sulfonylurea;urea
CID 160676948
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
1-[(Z)-2-amino-1,2-dicyanoethenyl]-3-(4-methylphenyl)sulfonylurea
CID 11044948
2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
CID 71675505
[(Z)-4-methyl-4-[(4-methylphenyl)sulfonylcarbamoyloxy]pent-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 101177082
2,2,4,4,5-pentamethylhexyl N-(4-methylphenyl)sulfonylcarbamate
CID 169235724
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate (CID 101122672) is 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCCC#N)cc1.
What is the InChIKey of 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is FQGRCHJHKBNCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-9-3-5-10(6-4-9)18(15,16)13-11(14)17-8-2-7-12/h3-6H,2,8H2,1H3,(H,13,14).
What are the key properties of 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate?
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 268.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 101122672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).