[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate

C27H31NO4S — CID 53381148

IUPAC[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C#CCN(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CCCCC1
InChIInChI=1S/C27H31NO4S/c1-23-14-16-26(17-15-23)33(30,31)28(21-9-13-25-11-5-3-6-12-25)22-10-20-27(32-24(2)29)18-7-4-8-19-27/h3,5-6,9,11-17H,4,7-8,18-19,21-22H2,1-2H3/b13-9+
InChIKeyMZZKMVLDWDIZGB-UKTHLTGXSA-N
MW465.62 g/mol
LogP4.97
Rot. Bonds7

About [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate

[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate (PubChem CID 53381148) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
PubChem CID53381148
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
SMILESCC(=O)OC1(C#CCN(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CCCCC1
InChIInChI=1S/C27H31NO4S/c1-23-14-16-26(17-15-23)33(30,31)28(21-9-13-25-11-5-3-6-12-25)22-10-20-27(32-24(2)29)18-7-4-8-19-27/h3,5-6,9,11-17H,4,7-8,18-19,21-22H2,1-2H3/b13-9+
InChIKeyMZZKMVLDWDIZGB-UKTHLTGXSA-N
XLogP4.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-oxopent-2-ynyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 89911243
methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11302105
5-[Cyclobuten-1-ylmethyl-(4-methylphenyl)sulfonylamino]pent-2-ynyl acetate
CID 11739931
Tert-butyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 15408050
Methyl 4-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 16120437
Methyl 2-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]acetate
CID 91979016
Methyl 4-[cyclohexen-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 101171654
methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 101432825
Ethyl 4-[3-methylbut-2-enyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 102296446
Methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
CID 134875246
Methyl 5-[3-methylbut-3-en-1-ynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
CID 134875266
4-methyl-N-[(E)-4-oxopent-2-enyl]-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 134881165

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate?
The IUPAC name of [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate (CID 53381148) is [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate.
What is the SMILES notation for [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate?
The canonical SMILES for [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate is CC(=O)OC1(C#CCN(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CCCCC1.
What is the InChIKey of [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate?
The InChIKey is MZZKMVLDWDIZGB-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-23-14-16-26(17-15-23)33(30,31)28(21-9-13-25-11-5-3-6-12-25)22-10-20-27(32-24(2)29)18-7-4-8-19-27/h3,5-6,9,11-17H,4,7-8,18-19,21-22H2,1-2H3/b13-9+.
What are the key properties of [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate?
[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate has a molecular weight of 465.62 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate is sourced from PubChem (CID 53381148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).