[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate

C20H22N2O6S — CID 139224219

IUPAC[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6S/c1-14-9-11-17(12-10-14)29(26,27)21-18-7-2-3-8-19(18)28-20(23)15-5-4-6-16(13-15)22(24)25/h4-6,9-13,18-19,21H,2-3,7-8H2,1H3/t18-,19-/m1/s1
InChIKeyPMKNEGJVRWAHIH-RTBURBONSA-N
MW418.47 g/mol
LogP3.35
Rot. Bonds6

About [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate

[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate (PubChem CID 139224219) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate
PubChem CID139224219
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O6S/c1-14-9-11-17(12-10-14)29(26,27)21-18-7-2-3-8-19(18)28-20(23)15-5-4-6-16(13-15)22(24)25/h4-6,9-13,18-19,21H,2-3,7-8H2,1H3/t18-,19-/m1/s1
InChIKeyPMKNEGJVRWAHIH-RTBURBONSA-N
XLogP3.35
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate?
The IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate (CID 139224219) is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate?
The canonical SMILES for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate?
The InChIKey is PMKNEGJVRWAHIH-RTBURBONSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14-9-11-17(12-10-14)29(26,27)21-18-7-2-3-8-19(18)28-20(23)15-5-4-6-16(13-15)22(24)25/h4-6,9-13,18-19,21H,2-3,7-8H2,1H3/t18-,19-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate?
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate has a molecular weight of 418.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 3-nitrobenzoate is sourced from PubChem (CID 139224219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).