ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C24H30N2O6S — CID 5323293

IUPACethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H30N2O6S/c1-3-32-24(27)20-10-8-19(9-11-20)16-25(17-21-7-5-4-6-18(21)2)33(30,31)23-14-12-22(13-15-23)26(28)29/h4-7,12-15,19-20H,3,8-11,16-17H2,1-2H3
InChIKeyMKYBYKIMWQHOHM-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.46
Rot. Bonds9

About ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 5323293) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID5323293
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Nameethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H30N2O6S/c1-3-32-24(27)20-10-8-19(9-11-20)16-25(17-21-7-5-4-6-18(21)2)33(30,31)23-14-12-22(13-15-23)26(28)29/h4-7,12-15,19-20H,3,8-11,16-17H2,1-2H3
InChIKeyMKYBYKIMWQHOHM-UHFFFAOYSA-N
XLogP4.46
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.46
H-Bond Donors ≤ 50
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 ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 5323293) is ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2ccccc2C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is MKYBYKIMWQHOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-3-32-24(27)20-10-8-19(9-11-20)16-25(17-21-7-5-4-6-18(21)2)33(30,31)23-14-12-22(13-15-23)26(28)29/h4-7,12-15,19-20H,3,8-11,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 5323293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).