1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene

C23H36F3N3O3S — CID 69199165

IUPAC1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H36F3N3O3S/c1-4-16-28(2)17-6-5-7-18-32-22-14-12-21(13-15-22)29(3)33(30,31)27-20-10-8-19(9-11-20)23(24,25)26/h4,8-11,21-22,27H,1,5-7,12-18H2,2-3H3
InChIKeyZXZLZVBSAOOGCL-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.91
Rot. Bonds13

About 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene

1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene (PubChem CID 69199165) has the molecular formula C23H36F3N3O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
PubChem CID69199165
Molecular FormulaC23H36F3N3O3S
Molecular Weight491.62 g/mol
Exact Mass491.24
IUPAC Name1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H36F3N3O3S/c1-4-16-28(2)17-6-5-7-18-32-22-14-12-21(13-15-22)29(3)33(30,31)27-20-10-8-19(9-11-20)23(24,25)26/h4,8-11,21-22,27H,1,5-7,12-18H2,2-3H3
InChIKeyZXZLZVBSAOOGCL-UHFFFAOYSA-N
XLogP4.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 10205897
1,2-Difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195078
1,2-Difluoro-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195628
1-Fluoro-3-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195687
1-Fluoro-3-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195921
1,2-Difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69197587
1,2-Difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69198357
2,4-Difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69198362
1-Fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69198380
1,4-Difluoro-2-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69199567
1-Fluoro-4-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 90878274
1,4-Difluoro-2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 90913446

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene (CID 69199165) is 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene is C=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene?
The InChIKey is ZXZLZVBSAOOGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3N3O3S/c1-4-16-28(2)17-6-5-7-18-32-22-14-12-21(13-15-22)29(3)33(30,31)27-20-10-8-19(9-11-20)23(24,25)26/h4,8-11,21-22,27H,1,5-7,12-18H2,2-3H3.
What are the key properties of 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene?
1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene has a molecular weight of 491.62 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 69199165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).