N-(1-cyanobutyl)-3-methylsulfonylbenzamide

C13H16N2O3S — CID 61121684

IUPACN-(1-cyanobutyl)-3-methylsulfonylbenzamide
SMILESCCCC(C#N)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16N2O3S/c1-3-5-11(9-14)15-13(16)10-6-4-7-12(8-10)19(2,17)18/h4,6-8,11H,3,5H2,1-2H3,(H,15,16)
InChIKeyWOQZEWBKLRJZOR-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.51
Rot. Bonds5

About N-(1-cyanobutyl)-3-methylsulfonylbenzamide

N-(1-cyanobutyl)-3-methylsulfonylbenzamide (PubChem CID 61121684) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(1-cyanobutyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-3-methylsulfonylbenzamide
PubChem CID61121684
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(1-cyanobutyl)-3-methylsulfonylbenzamide
SMILESCCCC(C#N)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16N2O3S/c1-3-5-11(9-14)15-13(16)10-6-4-7-12(8-10)19(2,17)18/h4,6-8,11H,3,5H2,1-2H3,(H,15,16)
InChIKeyWOQZEWBKLRJZOR-UHFFFAOYSA-N
XLogP1.51
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanobutyl)-3-propan-2-yloxybenzamide
CID 62921514
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-methylsulfonylbenzamide
CID 61120898
N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide
CID 63822853
N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 95284180
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
N-(1-cyanobutyl)-3-hydroxy-2-methylbenzamide
CID 82829779
N-(1-cyanopropyl)-3-iodobenzamide
CID 55137319
N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
3-amino-N-hex-1-yn-3-yl-5-methylsulfonylbenzamide
CID 106223517
N-[(1R)-1-cyanopropyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 167976299

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(1-cyanobutyl)-3-methylsulfonylbenzamide (CID 61121684) is N-(1-cyanobutyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-cyanobutyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(1-cyanobutyl)-3-methylsulfonylbenzamide is CCCC(C#N)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(1-cyanobutyl)-3-methylsulfonylbenzamide?
The InChIKey is WOQZEWBKLRJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-5-11(9-14)15-13(16)10-6-4-7-12(8-10)19(2,17)18/h4,6-8,11H,3,5H2,1-2H3,(H,15,16).
What are the key properties of N-(1-cyanobutyl)-3-methylsulfonylbenzamide?
N-(1-cyanobutyl)-3-methylsulfonylbenzamide has a molecular weight of 280.35 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 61121684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).