[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene

C21H35N3O3S — CID 69195727

IUPAC[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
SMILESC=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H35N3O3S/c1-4-15-23(2)16-8-17-27-21-13-11-20(12-14-21)24(3)28(25,26)22-18-19-9-6-5-7-10-19/h4-7,9-10,20-22H,1,8,11-18H2,2-3H3
InChIKeyGVOLZZBCQDVSJC-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.79
Rot. Bonds12

About [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene

[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene (PubChem CID 69195727) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene.

Molecular Properties

Compound Name[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
PubChem CID69195727
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
SMILESC=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)NCc2ccccc2)CC1
InChIInChI=1S/C21H35N3O3S/c1-4-15-23(2)16-8-17-27-21-13-11-20(12-14-21)24(3)28(25,26)22-18-19-9-6-5-7-10-19/h4-7,9-10,20-22H,1,8,11-18H2,2-3H3
InChIKeyGVOLZZBCQDVSJC-UHFFFAOYSA-N
XLogP2.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.79
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-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
The IUPAC name of [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene (CID 69195727) is [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene.
What is the SMILES notation for [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
The canonical SMILES for [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene is C=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)NCc2ccccc2)CC1.
What is the InChIKey of [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
The InChIKey is GVOLZZBCQDVSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-4-15-23(2)16-8-17-27-21-13-11-20(12-14-21)24(3)28(25,26)22-18-19-9-6-5-7-10-19/h4-7,9-10,20-22H,1,8,11-18H2,2-3H3.
What are the key properties of [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene?
[[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene has a molecular weight of 409.60 g/mol, XLogP of 2.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]sulfamoyl]amino]methylbenzene is sourced from PubChem (CID 69195727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).