N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide

C12H21N3O3S — CID 18421807

IUPACN-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NC(CC1CCCCC1)C(=O)NCC#N
InChIInChI=1S/C12H21N3O3S/c1-19(17,18)15-11(12(16)14-8-7-13)9-10-5-3-2-4-6-10/h10-11,15H,2-6,8-9H2,1H3,(H,14,16)
InChIKeyIYVDQJABDKARPX-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.51
Rot. Bonds6

About N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide

N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide (PubChem CID 18421807) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide
PubChem CID18421807
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC NameN-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide
SMILESCS(=O)(=O)NC(CC1CCCCC1)C(=O)NCC#N
InChIInChI=1S/C12H21N3O3S/c1-19(17,18)15-11(12(16)14-8-7-13)9-10-5-3-2-4-6-10/h10-11,15H,2-6,8-9H2,1H3,(H,14,16)
InChIKeyIYVDQJABDKARPX-UHFFFAOYSA-N
XLogP0.51
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-cyclohexyl-2-(methanesulfonamido)propanamide?
The IUPAC name of N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide (CID 18421807) is N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide is CS(=O)(=O)NC(CC1CCCCC1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide?
The InChIKey is IYVDQJABDKARPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-19(17,18)15-11(12(16)14-8-7-13)9-10-5-3-2-4-6-10/h10-11,15H,2-6,8-9H2,1H3,(H,14,16).
What are the key properties of N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide?
N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide has a molecular weight of 287.38 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-cyclohexyl-2-(methanesulfonamido)propanamide is sourced from PubChem (CID 18421807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).