3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline

C18H19N3O4S — CID 164676511

IUPAC3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline
SMILESO=[N+]([O-])c1cc(N[C@@H]2CCCC[C@H]2Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S/c22-20(23)14-10-13(11-15(12-14)21(24)25)19-17-8-4-5-9-18(17)26-16-6-2-1-3-7-16/h1-3,6-7,10-12,17-19H,4-5,8-9H2/t17-,18-/m1/s1
InChIKeyLJEMKLHOYPYIIR-QZTJIDSGSA-N
MW373.43 g/mol
LogP5.02
Rot. Bonds6

About 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline

3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline (PubChem CID 164676511) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline.

Molecular Properties

Compound Name3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline
PubChem CID164676511
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline
SMILESO=[N+]([O-])c1cc(N[C@@H]2CCCC[C@H]2Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S/c22-20(23)14-10-13(11-15(12-14)21(24)25)19-17-8-4-5-9-18(17)26-16-6-2-1-3-7-16/h1-3,6-7,10-12,17-19H,4-5,8-9H2/t17-,18-/m1/s1
InChIKeyLJEMKLHOYPYIIR-QZTJIDSGSA-N
XLogP5.02
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide
CID 101490077
N-methyl-2-phenylsulfanylcyclododecan-1-amine
CID 64619988
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
2-nitro-3-phenylsulfanylcyclohexan-1-ol
CID 580564
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
4-chloro-N-(2-phenylsulfanylcyclohexyl)benzenesulfonamide
CID 2975041
[2-[3-(methylamino)-5-nitroanilino]cyclopentyl]methanol
CID 106368067
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
CID 102738670
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
3-N-(2,3-dimethylcyclohexyl)-5-nitrobenzene-1,3-diamine
CID 80777740
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 7123834

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline?
The IUPAC name of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline (CID 164676511) is 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline.
What is the SMILES notation for 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline?
The canonical SMILES for 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline is O=[N+]([O-])c1cc(N[C@@H]2CCCC[C@H]2Sc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline?
The InChIKey is LJEMKLHOYPYIIR-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-20(23)14-10-13(11-15(12-14)21(24)25)19-17-8-4-5-9-18(17)26-16-6-2-1-3-7-16/h1-3,6-7,10-12,17-19H,4-5,8-9H2/t17-,18-/m1/s1.
What are the key properties of 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline?
3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline has a molecular weight of 373.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclohexyl]aniline is sourced from PubChem (CID 164676511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).