1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide

C14H19N3O3S — CID 79635583

IUPAC1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
SMILESCNC1(C(N)=O)CCCC(Sc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3S/c1-16-14(13(15)18)8-2-3-12(9-14)21-11-6-4-10(5-7-11)17(19)20/h4-7,12,16H,2-3,8-9H2,1H3,(H2,15,18)
InChIKeyWSTMMVDSJCJIAK-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.07
Rot. Bonds5

About 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide

1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide (PubChem CID 79635583) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
PubChem CID79635583
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
SMILESCNC1(C(N)=O)CCCC(Sc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H19N3O3S/c1-16-14(13(15)18)8-2-3-12(9-14)21-11-6-4-10(5-7-11)17(19)20/h4-7,12,16H,2-3,8-9H2,1H3,(H2,15,18)
InChIKeyWSTMMVDSJCJIAK-UHFFFAOYSA-N
XLogP2.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55501937
2-(5-benzylsulfanyl-2-nitrophenyl)-N-methylacetamide
CID 23381937
cis-(1R,2R)-N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 87700331
N-(cyanomethyl)-2-[(4-nitrophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 87700333
7-Amino-2-(4-nitrophenyl)sulfanylheptanamide
CID 91405440
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2078451
N-[(1R,2R)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2078452
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2078453
N-[(1S,2R)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 2078454

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide?
The IUPAC name of 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide (CID 79635583) is 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide is CNC1(C(N)=O)CCCC(Sc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide?
The InChIKey is WSTMMVDSJCJIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16-14(13(15)18)8-2-3-12(9-14)21-11-6-4-10(5-7-11)17(19)20/h4-7,12,16H,2-3,8-9H2,1H3,(H2,15,18).
What are the key properties of 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide?
1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 79635583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).