phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate

C29H31NO6S — CID 25180547

IUPACphenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OCC(C(=O)NC2CCCCC2)(C(=O)Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31NO6S/c1-22-17-19-26(20-18-22)37(33,34)35-21-29(23-11-5-2-6-12-23,27(31)30-24-13-7-3-8-14-24)28(32)36-25-15-9-4-10-16-25/h2,4-6,9-12,15-20,24H,3,7-8,13-14,21H2,1H3,(H,30,31)
InChIKeyUBDLDUKRZHVYTC-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.69
Rot. Bonds9

About phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate

phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate (PubChem CID 25180547) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namephenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate
PubChem CID25180547
Molecular FormulaC29H31NO6S
Molecular Weight521.64 g/mol
Exact Mass521.19
IUPAC Namephenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OCC(C(=O)NC2CCCCC2)(C(=O)Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H31NO6S/c1-22-17-19-26(20-18-22)37(33,34)35-21-29(23-11-5-2-6-12-23,27(31)30-24-13-7-3-8-14-24)28(32)36-25-15-9-4-10-16-25/h2,4-6,9-12,15-20,24H,3,7-8,13-14,21H2,1H3,(H,30,31)
InChIKeyUBDLDUKRZHVYTC-UHFFFAOYSA-N
XLogP4.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 121315186
1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate
CID 58363856
(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
CID 87239916
phenyl N-cyclooctylcarbamate
CID 60636968
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
phenyl N-cyclopentylcarbamate
CID 12791466
N-cyclopentyl-2-methyl-2-(4-methylphenyl)propanamide
CID 113198015
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
piperidin-4-ylmethyl 2-cyclohexyl-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 89266924
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea
CID 4287638

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate?
The IUPAC name of phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate (CID 25180547) is phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate?
The canonical SMILES for phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate is Cc1ccc(S(=O)(=O)OCC(C(=O)NC2CCCCC2)(C(=O)Oc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate?
The InChIKey is UBDLDUKRZHVYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-22-17-19-26(20-18-22)37(33,34)35-21-29(23-11-5-2-6-12-23,27(31)30-24-13-7-3-8-14-24)28(32)36-25-15-9-4-10-16-25/h2,4-6,9-12,15-20,24H,3,7-8,13-14,21H2,1H3,(H,30,31).
What are the key properties of phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate?
phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate has a molecular weight of 521.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 25180547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).