N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide

C15H19N3O3S — CID 85064032

IUPACN-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CS(=O)(=O)c1ccncc1
InChIInChI=1S/C15H19N3O3S/c16-7-10-18-15(19)14-4-2-1-3-12(14)11-22(20,21)13-5-8-17-9-6-13/h5-6,8-9,12,14H,1-4,10-11H2,(H,18,19)
InChIKeyBMJGZNALNDYKOD-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.30
Rot. Bonds5

About N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide

N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide (PubChem CID 85064032) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
PubChem CID85064032
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CS(=O)(=O)c1ccncc1
InChIInChI=1S/C15H19N3O3S/c16-7-10-18-15(19)14-4-2-1-3-12(14)11-22(20,21)13-5-8-17-9-6-13/h5-6,8-9,12,14H,1-4,10-11H2,(H,18,19)
InChIKeyBMJGZNALNDYKOD-UHFFFAOYSA-N
XLogP1.30
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide (CID 85064032) is N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1CS(=O)(=O)c1ccncc1.
What is the InChIKey of N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide?
The InChIKey is BMJGZNALNDYKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c16-7-10-18-15(19)14-4-2-1-3-12(14)11-22(20,21)13-5-8-17-9-6-13/h5-6,8-9,12,14H,1-4,10-11H2,(H,18,19).
What are the key properties of N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide?
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide has a molecular weight of 321.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 85064032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).