N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C19H28N2O3S — CID 3694274

IUPACN-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1
InChIInChI=1S/C19H28N2O3S/c1-4-19(2,3)16-8-10-18(11-9-16)25(22,23)21(13-6-12-20)15-17-7-5-14-24-17/h8-11,17H,4-7,13-15H2,1-3H3
InChIKeyMIASTOTZJNURJJ-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.46
Rot. Bonds8

About N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 3694274) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID3694274
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1
InChIInChI=1S/C19H28N2O3S/c1-4-19(2,3)16-8-10-18(11-9-16)25(22,23)21(13-6-12-20)15-17-7-5-14-24-17/h8-11,17H,4-7,13-15H2,1-3H3
InChIKeyMIASTOTZJNURJJ-UHFFFAOYSA-N
XLogP3.46
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3480817
N-(2-cyanoethyl)-4-iodo-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 23735291
N,N-bis(2-cyanoethyl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3801620
3-bromo-N-(2-cyanoethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3688495
N-[2-chloro-4-[2-cyanoethyl(oxolan-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 3783296
4-tert-butyl-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 5224121
4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 131920000
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
N-ethyl-2-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 62157823
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 3694274) is N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is CCC(C)(C)c1ccc(S(=O)(=O)N(CCC#N)CC2CCCO2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is MIASTOTZJNURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-4-19(2,3)16-8-10-18(11-9-16)25(22,23)21(13-6-12-20)15-17-7-5-14-24-17/h8-11,17H,4-7,13-15H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3694274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).