N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide

C13H15N3O2S — CID 107796552

IUPACN-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H15N3O2S/c1-10(2)5-6-19(17,18)16-13-4-3-11(8-14)12(7-13)9-15/h3-4,7,10,16H,5-6H2,1-2H3
InChIKeyXFTQQFDAMURJPM-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.22
Rot. Bonds5

About N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide

N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide (PubChem CID 107796552) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
PubChem CID107796552
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H15N3O2S/c1-10(2)5-6-19(17,18)16-13-4-3-11(8-14)12(7-13)9-15/h3-4,7,10,16H,5-6H2,1-2H3
InChIKeyXFTQQFDAMURJPM-UHFFFAOYSA-N
XLogP2.22
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dicyanophenyl)sulfamoyl]propanoic acid
CID 114001558
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
1-cyclopropyl-N-(3,4-dicyanophenyl)methanesulfonamide
CID 114002396
N-(3-bromophenyl)-3-methylbutane-1-sulfonamide
CID 63362334
N-[4-(aminomethyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63834583
N-(3,4-dicyanophenyl)benzenesulfonamide
CID 113220864
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
1-chloro-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 63664296
1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 83084506
3-chloro-N-(4-chloro-3-cyanophenyl)-2-methylpropane-1-sulfonamide
CID 79585540
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)butane-1-sulfonamide
CID 63901962
N-(2-cyano-3-methylphenyl)-3-methylbutane-1-sulfonamide
CID 103920607

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide (CID 107796552) is N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide?
The InChIKey is XFTQQFDAMURJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-10(2)5-6-19(17,18)16-13-4-3-11(8-14)12(7-13)9-15/h3-4,7,10,16H,5-6H2,1-2H3.
What are the key properties of N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide?
N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide has a molecular weight of 277.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 107796552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).