1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene

C22H36FN3O3S — CID 69198380

IUPAC1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H36FN3O3S/c1-4-15-25(2)16-6-5-7-17-29-22-13-11-21(12-14-22)26(3)30(27,28)24-20-10-8-9-19(23)18-20/h4,8-10,18,21-22,24H,1,5-7,11-17H2,2-3H3
InChIKeyYMWVDXIZHGEQSZ-UHFFFAOYSA-N
MW441.61 g/mol
LogP4.03
Rot. Bonds13

About 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene

1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene (PubChem CID 69198380) has the molecular formula C22H36FN3O3S and a molecular weight of 441.61 g/mol. Its IUPAC name is 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
PubChem CID69198380
Molecular FormulaC22H36FN3O3S
Molecular Weight441.61 g/mol
Exact Mass441.25
IUPAC Name1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H36FN3O3S/c1-4-15-25(2)16-6-5-7-17-29-22-13-11-21(12-14-22)26(3)30(27,28)24-20-10-8-9-19(23)18-20/h4,8-10,18,21-22,24H,1,5-7,11-17H2,2-3H3
InChIKeyYMWVDXIZHGEQSZ-UHFFFAOYSA-N
XLogP4.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.03
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-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
The IUPAC name of 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene (CID 69198380) is 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
The InChIKey is YMWVDXIZHGEQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O3S/c1-4-15-25(2)16-6-5-7-17-29-22-13-11-21(12-14-22)26(3)30(27,28)24-20-10-8-9-19(23)18-20/h4,8-10,18,21-22,24H,1,5-7,11-17H2,2-3H3.
What are the key properties of 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene?
1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene has a molecular weight of 441.61 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 69198380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).