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

C16H19N3O3S — CID 87700333

IUPACN-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1ccc([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)
InChIKeyQMHJBZAIPSXNIS-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.13
Rot. Bonds6

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

N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 87700333) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID87700333
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1CSc1ccc([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)
InChIKeyQMHJBZAIPSXNIS-UHFFFAOYSA-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'}

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Related Compounds

(1R,2R)-2-{[(3-aminophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10308447
(1R,2R)-2-{[(4-aminophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 11652408
N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2078340
(2S,3R)-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)sulfanylmethyl]butanediamide
CID 44341941
N-(2-methylcyclohexyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 4655725
2-((2-Benzyl-3-((4-(hydroxy(oxido)amino)phenyl)thio)propanoyl)amino)-4-methyl-N-phenylpentanamide
CID 390248
cis-(1R,2R)-N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
CID 10222562
N-(cyanomethyl)-2-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
CID 87700460
4-amino-N-fluoro-4-(4-nitrophenyl)sulfanyl-2-phenylbutanamide
CID 87898625
2-[(R)-(4-nitrophenyl)sulfinyl]-N-[(1S)-1-phenylethyl]acetamide
CID 11850993
2-Cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanamide
CID 134846926
N-[(4-fluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2126158

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 87700333) is N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is QMHJBZAIPSXNIS-UHFFFAOYSA-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).
What are the key properties of N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
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 N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).