N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide

C12H14N2O3S — CID 97351290

IUPACN-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide
SMILESCC[C@H](C)S(=O)(=O)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O3S/c1-3-9(2)18(16,17)14-12(15)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyIWPNXJVDISQMEK-VIFPVBQESA-N
MW266.32 g/mol
LogP1.42
Rot. Bonds4

About N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide

N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide (PubChem CID 97351290) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide
PubChem CID97351290
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide
SMILESCC[C@H](C)S(=O)(=O)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H14N2O3S/c1-3-9(2)18(16,17)14-12(15)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyIWPNXJVDISQMEK-VIFPVBQESA-N
XLogP1.42
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-methylsulfonylbenzamide
CID 47232721
4-cyano-N-[1-cyclopropylethyl(methyl)sulfamoyl]benzamide
CID 146146375
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
N-(5-bromopentan-2-yl)-4-cyanobenzamide
CID 114316388

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide (CID 97351290) is N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide is CC[C@H](C)S(=O)(=O)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide?
The InChIKey is IWPNXJVDISQMEK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-3-9(2)18(16,17)14-12(15)11-6-4-10(8-13)5-7-11/h4-7,9H,3H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide?
N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide has a molecular weight of 266.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide is sourced from PubChem (CID 97351290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).