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

C22H35F2N3O3S — CID 69198362

IUPAC2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H35F2N3O3S/c1-4-14-26(2)15-6-5-7-16-30-20-11-9-19(10-12-20)27(3)31(28,29)25-22-13-8-18(23)17-21(22)24/h4,8,13,17,19-20,25H,1,5-7,9-12,14-16H2,2-3H3
InChIKeyNLCQECRBRJHAEN-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.17
Rot. Bonds13

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

2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69198362) has the molecular formula C22H35F2N3O3S and a molecular weight of 459.60 g/mol. Its IUPAC name is 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69198362
Molecular FormulaC22H35F2N3O3S
Molecular Weight459.60 g/mol
Exact Mass459.24
IUPAC Name2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C22H35F2N3O3S/c1-4-14-26(2)15-6-5-7-16-30-20-11-9-19(10-12-20)27(3)31(28,29)25-22-13-8-18(23)17-21(22)24/h4,8,13,17,19-20,25H,1,5-7,9-12,14-16H2,2-3H3
InChIKeyNLCQECRBRJHAEN-UHFFFAOYSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.17
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 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69198362) is 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is NLCQECRBRJHAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N3O3S/c1-4-14-26(2)15-6-5-7-16-30-20-11-9-19(10-12-20)27(3)31(28,29)25-22-13-8-18(23)17-21(22)24/h4,8,13,17,19-20,25H,1,5-7,9-12,14-16H2,2-3H3.
What are the key properties of 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 459.60 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69198362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).