1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene

C20H31F2N3O3S — CID 69197587

IUPAC1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H31F2N3O3S/c1-4-12-24(2)13-5-14-28-18-9-7-17(8-10-18)25(3)29(26,27)23-16-6-11-19(21)20(22)15-16/h4,6,11,15,17-18,23H,1,5,7-10,12-14H2,2-3H3
InChIKeyNKZSVWVRKRFKHZ-UHFFFAOYSA-N
MW431.55 g/mol
LogP3.39
Rot. Bonds11

About 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene

1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69197587) has the molecular formula C20H31F2N3O3S and a molecular weight of 431.55 g/mol. Its IUPAC name is 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69197587
Molecular FormulaC20H31F2N3O3S
Molecular Weight431.55 g/mol
Exact Mass431.21
IUPAC Name1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H31F2N3O3S/c1-4-12-24(2)13-5-14-28-18-9-7-17(8-10-18)25(3)29(26,27)23-16-6-11-19(21)20(22)15-16/h4,6,11,15,17-18,23H,1,5,7-10,12-14H2,2-3H3
InChIKeyNKZSVWVRKRFKHZ-UHFFFAOYSA-N
XLogP3.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.39
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-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69197587) is 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is NKZSVWVRKRFKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O3S/c1-4-12-24(2)13-5-14-28-18-9-7-17(8-10-18)25(3)29(26,27)23-16-6-11-19(21)20(22)15-16/h4,6,11,15,17-18,23H,1,5,7-10,12-14H2,2-3H3.
What are the key properties of 1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene?
1,2-difluoro-4-[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 431.55 g/mol, XLogP of 3.39, 11 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-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69197587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).