2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene

C25H43N3O3S — CID 69199802

IUPAC2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C25H43N3O3S/c1-4-20-27(2)21-10-5-6-11-22-31-25-16-14-24(15-17-25)28(3)32(29,30)26-19-18-23-12-8-7-9-13-23/h4,7-9,12-13,24-26H,1,5-6,10-11,14-22H2,2-3H3
InChIKeyKCQGOPIGCCEIBT-UHFFFAOYSA-N
MW465.70 g/mol
LogP4.00
Rot. Bonds16

About 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene

2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene (PubChem CID 69199802) has the molecular formula C25H43N3O3S and a molecular weight of 465.70 g/mol. Its IUPAC name is 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene.

Molecular Properties

Compound Name2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene
PubChem CID69199802
Molecular FormulaC25H43N3O3S
Molecular Weight465.70 g/mol
Exact Mass465.30
IUPAC Name2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C25H43N3O3S/c1-4-20-27(2)21-10-5-6-11-22-31-25-16-14-24(15-17-25)28(3)32(29,30)26-19-18-23-12-8-7-9-13-23/h4,7-9,12-13,24-26H,1,5-6,10-11,14-22H2,2-3H3
InChIKeyKCQGOPIGCCEIBT-UHFFFAOYSA-N
XLogP4.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.70
LogP ≤ 54.00
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-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene?
The IUPAC name of 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene (CID 69199802) is 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene.
What is the SMILES notation for 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene?
The canonical SMILES for 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NCCc2ccccc2)CC1.
What is the InChIKey of 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene?
The InChIKey is KCQGOPIGCCEIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O3S/c1-4-20-27(2)21-10-5-6-11-22-31-25-16-14-24(15-17-25)28(3)32(29,30)26-19-18-23-12-8-7-9-13-23/h4,7-9,12-13,24-26H,1,5-6,10-11,14-22H2,2-3H3.
What are the key properties of 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene?
2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene has a molecular weight of 465.70 g/mol, XLogP of 4.00, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene is sourced from PubChem (CID 69199802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).