cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C16H19N3O3S — CID 87700331

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O3S/c17-9-10-18-16(20)15-4-2-1-3-12(15)11-23-14-7-5-13(6-8-14)19(21)22/h5-8,12,15H,1-4,10-11H2,(H,18,20)/t12-,15+/m0/s1
InChIKeyQMHJBZAIPSXNIS-SWLSCSKDSA-N
MW333.41 g/mol
LogP3.13
Rot. Bonds6

About cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 87700331) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID87700331
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O3S/c17-9-10-18-16(20)15-4-2-1-3-12(15)11-23-14-7-5-13(6-8-14)19(21)22/h5-8,12,15H,1-4,10-11H2,(H,18,20)/t12-,15+/m0/s1
InChIKeyQMHJBZAIPSXNIS-SWLSCSKDSA-N
XLogP3.13
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 87700331) is cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is QMHJBZAIPSXNIS-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H19N3O3S/c17-9-10-18-16(20)15-4-2-1-3-12(15)11-23-14-7-5-13(6-8-14)19(21)22/h5-8,12,15H,1-4,10-11H2,(H,18,20)/t12-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).