[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate

C28H35NO5S — CID 4856197

IUPAC[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate
SMILESCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc(OC(=O)C3CCCCC3)cc2C)cc1
InChIInChI=1S/C28H35NO5S/c1-20-13-16-25(17-14-20)35(32,33)29(27(30)22-9-5-3-6-10-22)26-18-15-24(19-21(26)2)34-28(31)23-11-7-4-8-12-23/h13-19,22-23H,3-12H2,1-2H3
InChIKeyNPSPVCMVEPFQNC-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.09
Rot. Bonds6

About [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate

[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate (PubChem CID 4856197) has the molecular formula C28H35NO5S and a molecular weight of 497.66 g/mol. Its IUPAC name is [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate
PubChem CID4856197
Molecular FormulaC28H35NO5S
Molecular Weight497.66 g/mol
Exact Mass497.22
IUPAC Name[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate
SMILESCc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc(OC(=O)C3CCCCC3)cc2C)cc1
InChIInChI=1S/C28H35NO5S/c1-20-13-16-25(17-14-20)35(32,33)29(27(30)22-9-5-3-6-10-22)26-18-15-24(19-21(26)2)34-28(31)23-11-7-4-8-12-23/h13-19,22-23H,3-12H2,1-2H3
InChIKeyNPSPVCMVEPFQNC-UHFFFAOYSA-N
XLogP6.09
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)sulfonyl-N-phenylcyclohexanecarboxamide
CID 19210513
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
4-(cycloicosanecarbonyloxy)benzenesulfonic acid
CID 56638838
N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 19219517
[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate
CID 6462491
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311
[4-(4-methylphenyl)phenyl] 4-cyclohexylcyclohexane-1-carboxylate
CID 54254635
[4-[ethyl(phenyl)sulfamoyl]phenyl] cyclopentanecarboxylate
CID 8502968
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
CID 142508498
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate (CID 4856197) is [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate is Cc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc(OC(=O)C3CCCCC3)cc2C)cc1.
What is the InChIKey of [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate?
The InChIKey is NPSPVCMVEPFQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5S/c1-20-13-16-25(17-14-20)35(32,33)29(27(30)22-9-5-3-6-10-22)26-18-15-24(19-21(26)2)34-28(31)23-11-7-4-8-12-23/h13-19,22-23H,3-12H2,1-2H3.
What are the key properties of [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate?
[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate has a molecular weight of 497.66 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate is sourced from PubChem (CID 4856197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).