N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C15H20N2O3S — CID 2807145

IUPACN-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1
InChIInChI=1S/C15H20N2O3S/c1-13-5-7-15(8-6-13)21(18,19)17(10-3-9-16)12-14-4-2-11-20-14/h5-8,14H,2-4,10-12H2,1H3
InChIKeyKRTMUMHKRATTAK-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.08
Rot. Bonds6

About N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2807145) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2807145
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1
InChIInChI=1S/C15H20N2O3S/c1-13-5-7-15(8-6-13)21(18,19)17(10-3-9-16)12-14-4-2-11-20-14/h5-8,14H,2-4,10-12H2,1H3
InChIKeyKRTMUMHKRATTAK-UHFFFAOYSA-N
XLogP2.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2807145) is N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is KRTMUMHKRATTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-13-5-7-15(8-6-13)21(18,19)17(10-3-9-16)12-14-4-2-11-20-14/h5-8,14H,2-4,10-12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 308.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2807145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).