N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide

C13H14N2O3S — CID 63822853

IUPACN-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC(C#N)C2CC2)c1
InChIInChI=1S/C13H14N2O3S/c1-19(17,18)11-4-2-3-10(7-11)13(16)15-12(8-14)9-5-6-9/h2-4,7,9,12H,5-6H2,1H3,(H,15,16)
InChIKeyFWQJFXHCSCQNPX-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.12
Rot. Bonds4

About N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide

N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide (PubChem CID 63822853) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide
PubChem CID63822853
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC(C#N)C2CC2)c1
InChIInChI=1S/C13H14N2O3S/c1-19(17,18)11-4-2-3-10(7-11)13(16)15-12(8-14)9-5-6-9/h2-4,7,9,12H,5-6H2,1H3,(H,15,16)
InChIKeyFWQJFXHCSCQNPX-UHFFFAOYSA-N
XLogP1.12
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano(cyclopropyl)methyl]-3-(trifluoromethyl)benzamide
CID 63822315
N-(1-cyanobutyl)-3-methylsulfonylbenzamide
CID 61121684
3-chloro-N-[cyano(cyclohexyl)methyl]benzamide
CID 61119808
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
N-(2-amino-2-cyclopropylethyl)-3-methylsulfonylbenzamide
CID 55243718
N-[cyano(cyclopropyl)methyl]-3,4-difluorobenzamide
CID 63821791
4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide
CID 112699237
6-bromo-N-[cyano(cyclopropyl)methyl]naphthalene-2-carboxamide
CID 115283322
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
N-bromo-3-methylsulfonylbenzamide
CID 174925666
2-cyclopropyl-2-[(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 43341336

Frequently Asked Questions

What is the IUPAC name of N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide (CID 63822853) is N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NC(C#N)C2CC2)c1.
What is the InChIKey of N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide?
The InChIKey is FWQJFXHCSCQNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-19(17,18)11-4-2-3-10(7-11)13(16)15-12(8-14)9-5-6-9/h2-4,7,9,12H,5-6H2,1H3,(H,15,16).
What are the key properties of N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide?
N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide has a molecular weight of 278.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(cyclopropyl)methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 63822853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).