1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene

C24H39F2N3O3S — CID 69195078

IUPAC1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H39F2N3O3S/c1-4-16-28(2)17-8-6-5-7-9-18-32-22-13-11-21(12-14-22)29(3)33(30,31)27-20-10-15-23(25)24(26)19-20/h4,10,15,19,21-22,27H,1,5-9,11-14,16-18H2,2-3H3
InChIKeyPFELNKUXHJKHPM-UHFFFAOYSA-N
MW487.66 g/mol
LogP4.95
Rot. Bonds15

About 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene

1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69195078) has the molecular formula C24H39F2N3O3S and a molecular weight of 487.66 g/mol. Its IUPAC name is 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69195078
Molecular FormulaC24H39F2N3O3S
Molecular Weight487.66 g/mol
Exact Mass487.27
IUPAC Name1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C24H39F2N3O3S/c1-4-16-28(2)17-8-6-5-7-9-18-32-22-13-11-21(12-14-22)29(3)33(30,31)27-20-10-15-23(25)24(26)19-20/h4,10,15,19,21-22,27H,1,5-9,11-14,16-18H2,2-3H3
InChIKeyPFELNKUXHJKHPM-UHFFFAOYSA-N
XLogP4.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 54.95
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-[cyclopropyl(methyl)amino]hexoxy]-N-(3,4-difluorophenyl)piperidine-1-sulfonamide
CID 10114486
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-[[Methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
CID 69199165
1,4-Difluoro-2-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69199567
N-(2,4-difluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
CID 90693514
N-(3-fluorophenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
CID 90818412

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69195078) is 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is PFELNKUXHJKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F2N3O3S/c1-4-16-28(2)17-8-6-5-7-9-18-32-22-13-11-21(12-14-22)29(3)33(30,31)27-20-10-15-23(25)24(26)19-20/h4,10,15,19,21-22,27H,1,5-9,11-14,16-18H2,2-3H3.
What are the key properties of 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene?
1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 487.66 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[[methyl-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69195078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).