N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide

C12H16N2O2S — CID 3862023

IUPACN-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-10(2)11-4-6-12(7-5-11)17(15,16)14-9-3-8-13/h4-7,10,14H,3,9H2,1-2H3
InChIKeyLSNLHDNMHWXDKA-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.00
Rot. Bonds5

About N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide

N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 3862023) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
PubChem CID3862023
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C12H16N2O2S/c1-10(2)11-4-6-12(7-5-11)17(15,16)14-9-3-8-13/h4-7,10,14H,3,9H2,1-2H3
InChIKeyLSNLHDNMHWXDKA-UHFFFAOYSA-N
XLogP2.00
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide (CID 3862023) is N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is LSNLHDNMHWXDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-10(2)11-4-6-12(7-5-11)17(15,16)14-9-3-8-13/h4-7,10,14H,3,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide?
N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 3862023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).