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

C21H33F2N3O3S — CID 69198357

IUPAC1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-4-13-25(2)14-5-6-15-29-19-10-8-18(9-11-19)26(3)30(27,28)24-17-7-12-20(22)21(23)16-17/h4,7,12,16,18-19,24H,1,5-6,8-11,13-15H2,2-3H3
InChIKeyCBPIJJYFIITVLU-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.78
Rot. Bonds12

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

1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69198357) has the molecular formula C21H33F2N3O3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69198357
Molecular FormulaC21H33F2N3O3S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Name1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H33F2N3O3S/c1-4-13-25(2)14-5-6-15-29-19-10-8-18(9-11-19)26(3)30(27,28)24-17-7-12-20(22)21(23)16-17/h4,7,12,16,18-19,24H,1,5-6,8-11,13-15H2,2-3H3
InChIKeyCBPIJJYFIITVLU-UHFFFAOYSA-N
XLogP3.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69198357) is 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is CBPIJJYFIITVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3S/c1-4-13-25(2)14-5-6-15-29-19-10-8-18(9-11-19)26(3)30(27,28)24-17-7-12-20(22)21(23)16-17/h4,7,12,16,18-19,24H,1,5-6,8-11,13-15H2,2-3H3.
What are the key properties of 1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene?
1,2-difluoro-4-[[methyl-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 445.58 g/mol, XLogP of 3.78, 12 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-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69198357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).