3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide

C12H13N3O2S — CID 62646004

IUPAC3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13N3O2S/c1-2-11(6-7-13)15-18(16,17)12-5-3-4-10(8-12)9-14/h3-5,8,11,15H,2,6H2,1H3
InChIKeyAMLSZTLJBCIEIK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.53
Rot. Bonds5

About 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide

3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide (PubChem CID 62646004) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
PubChem CID62646004
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
SMILESCCC(CC#N)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C12H13N3O2S/c1-2-11(6-7-13)15-18(16,17)12-5-3-4-10(8-12)9-14/h3-5,8,11,15H,2,6H2,1H3
InChIKeyAMLSZTLJBCIEIK-UHFFFAOYSA-N
XLogP1.53
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
3-bromo-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62648307
3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-cyano-N-(1-cyclohexylpropyl)benzenesulfonamide
CID 62407232
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
N-(1-cyanobutan-2-yl)-4-methoxybenzenesulfonamide
CID 62647776
3-(pentan-3-ylsulfamoyl)benzenesulfonyl chloride
CID 43108680
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide (CID 62646004) is 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide is CCC(CC#N)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide?
The InChIKey is AMLSZTLJBCIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-11(6-7-13)15-18(16,17)12-5-3-4-10(8-12)9-14/h3-5,8,11,15H,2,6H2,1H3.
What are the key properties of 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide?
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide has a molecular weight of 263.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 62646004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).