4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C18H26N2O3S — CID 3480817

IUPAC4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)15-7-9-17(10-8-15)24(21,22)20(12-5-11-19)14-16-6-4-13-23-16/h7-10,16H,4-6,12-14H2,1-3H3
InChIKeyNAEVMFSQQCKINA-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.07
Rot. Bonds6

About 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3480817) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3480817
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1
InChIInChI=1S/C18H26N2O3S/c1-18(2,3)15-7-9-17(10-8-15)24(21,22)20(12-5-11-19)14-16-6-4-13-23-16/h7-10,16H,4-6,12-14H2,1-3H3
InChIKeyNAEVMFSQQCKINA-UHFFFAOYSA-N
XLogP3.07
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3694274
N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23735291
3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3688495
4-tert-butyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 5224121
N-[2-chloro-4-[2-cyanoethyl(oxolan-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 3783296
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3801620
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoic acid
CID 1083177
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
2-[(4-tert-butylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4648948

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3480817) is 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is NAEVMFSQQCKINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-18(2,3)15-7-9-17(10-8-15)24(21,22)20(12-5-11-19)14-16-6-4-13-23-16/h7-10,16H,4-6,12-14H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 350.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3480817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).