[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate

C22H25N3O6S — CID 101199094

IUPAC[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CC[C@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H25N3O6S/c1-14-4-9-21(32-19-7-5-16(6-8-19)23(2)3)20(10-14)31-22(26)15-11-17(24(27)28)13-18(12-15)25(29)30/h5-8,11-14,20-21H,4,9-10H2,1-3H3/t14-,20+,21+/m1/s1
InChIKeyOJURFHYNDIKOLH-OREJSRFESA-N
MW459.52 g/mol
LogP5.08
Rot. Bonds7

About [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate

[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate (PubChem CID 101199094) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate
PubChem CID101199094
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CC[C@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H25N3O6S/c1-14-4-9-21(32-19-7-5-16(6-8-19)23(2)3)20(10-14)31-22(26)15-11-17(24(27)28)13-18(12-15)25(29)30/h5-8,11-14,20-21H,4,9-10H2,1-3H3/t14-,20+,21+/m1/s1
InChIKeyOJURFHYNDIKOLH-OREJSRFESA-N
XLogP5.08
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199082
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 101479881
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
N-methyl-N-(4-methylcyclohexyl)-3,5-dinitrobenzamide
CID 32919661
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7102779
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate (CID 101199094) is [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate is C[C@@H]1CC[C@H](Sc2ccc(N(C)C)cc2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1.
What is the InChIKey of [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is OJURFHYNDIKOLH-OREJSRFESA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-4-9-21(32-19-7-5-16(6-8-19)23(2)3)20(10-14)31-22(26)15-11-17(24(27)28)13-18(12-15)25(29)30/h5-8,11-14,20-21H,4,9-10H2,1-3H3/t14-,20+,21+/m1/s1.
What are the key properties of [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate?
[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 459.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 101199094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).