[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene

C23H39N3O3S — CID 69195620

IUPAC[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H39N3O3S/c1-4-17-25(2)18-9-6-10-19-29-23-15-13-22(14-16-23)26(3)30(27,28)24-20-21-11-7-5-8-12-21/h4-5,7-8,11-12,22-24H,1,6,9-10,13-20H2,2-3H3
InChIKeyZPSJDALJQTUMRM-UHFFFAOYSA-N
MW437.65 g/mol
LogP3.57
Rot. Bonds14

About [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene

[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene (PubChem CID 69195620) has the molecular formula C23H39N3O3S and a molecular weight of 437.65 g/mol. Its IUPAC name is [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene.

Molecular Properties

Compound Name[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
PubChem CID69195620
Molecular FormulaC23H39N3O3S
Molecular Weight437.65 g/mol
Exact Mass437.27
IUPAC Name[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
SMILESC=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H39N3O3S/c1-4-17-25(2)18-9-6-10-19-29-23-15-13-22(14-16-23)26(3)30(27,28)24-20-21-11-7-5-8-12-21/h4-5,7-8,11-12,22-24H,1,6,9-10,13-20H2,2-3H3
InChIKeyZPSJDALJQTUMRM-UHFFFAOYSA-N
XLogP3.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 53.57
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 [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
The IUPAC name of [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene (CID 69195620) is [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene.
What is the SMILES notation for [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
The canonical SMILES for [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene is C=CCN(C)CCCCCOC1CCC(N(C)S(=O)(=O)NCc2ccccc2)CC1.
What is the InChIKey of [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
The InChIKey is ZPSJDALJQTUMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O3S/c1-4-17-25(2)18-9-6-10-19-29-23-15-13-22(14-16-23)26(3)30(27,28)24-20-21-11-7-5-8-12-21/h4-5,7-8,11-12,22-24H,1,6,9-10,13-20H2,2-3H3.
What are the key properties of [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene has a molecular weight of 437.65 g/mol, XLogP of 3.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene is sourced from PubChem (CID 69195620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).