N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide

C14H20N2O2S — CID 54996736

IUPACN-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)C(C)C)cc1C
InChIInChI=1S/C14H20N2O2S/c1-11(2)16(9-5-8-15)19(17,18)14-7-6-12(3)13(4)10-14/h6-7,10-11H,5,9H2,1-4H3
InChIKeyXHKQTZDOWQOHNC-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.62
Rot. Bonds5

About N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide

N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 54996736) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
PubChem CID54996736
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCC#N)C(C)C)cc1C
InChIInChI=1S/C14H20N2O2S/c1-11(2)16(9-5-8-15)19(17,18)14-7-6-12(3)13(4)10-14/h6-7,10-11H,5,9H2,1-4H3
InChIKeyXHKQTZDOWQOHNC-UHFFFAOYSA-N
XLogP2.62
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
CID 43578660
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
4-cyano-N-(3-hydroxypropyl)-3-methyl-N-propan-2-ylbenzenesulfonamide
CID 106919760
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
3-(3,4-dimethylphenyl)sulfonylpentanenitrile
CID 64691790
5-amino-N-(2-cyanoethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 43577677
N-(2-cyanoethyl)-N-propan-2-ylthiophene-2-sulfonamide
CID 55206830
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
4-amino-2,6-dibromo-N-(2-cyanoethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577704

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide (CID 54996736) is N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC#N)C(C)C)cc1C.
What is the InChIKey of N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is XHKQTZDOWQOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-11(2)16(9-5-8-15)19(17,18)14-7-6-12(3)13(4)10-14/h6-7,10-11H,5,9H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide?
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 54996736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).