1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane

C20H39N3O3S — CID 69199033

IUPAC1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NC2CC2)CC1
InChIInChI=1S/C20H39N3O3S/c1-4-15-22(2)16-7-5-6-8-17-26-20-13-11-19(12-14-20)23(3)27(24,25)21-18-9-10-18/h4,18-21H,1,5-17H2,2-3H3
InChIKeyIRWCNMPHLFAWRR-UHFFFAOYSA-N
MW401.62 g/mol
LogP2.92
Rot. Bonds14

About 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane

1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane (PubChem CID 69199033) has the molecular formula C20H39N3O3S and a molecular weight of 401.62 g/mol. Its IUPAC name is 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane.

Molecular Properties

Compound Name1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane
PubChem CID69199033
Molecular FormulaC20H39N3O3S
Molecular Weight401.62 g/mol
Exact Mass401.27
IUPAC Name1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NC2CC2)CC1
InChIInChI=1S/C20H39N3O3S/c1-4-15-22(2)16-7-5-6-8-17-26-20-13-11-19(12-14-20)23(3)27(24,25)21-18-9-10-18/h4,18-21H,1,5-17H2,2-3H3
InChIKeyIRWCNMPHLFAWRR-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 52.92
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-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane?
The IUPAC name of 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane (CID 69199033) is 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane.
What is the SMILES notation for 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane?
The canonical SMILES for 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)NC2CC2)CC1.
What is the InChIKey of 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane?
The InChIKey is IRWCNMPHLFAWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O3S/c1-4-15-22(2)16-7-5-6-8-17-26-20-13-11-19(12-14-20)23(3)27(24,25)21-18-9-10-18/h4,18-21H,1,5-17H2,2-3H3.
What are the key properties of 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane?
1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane has a molecular weight of 401.62 g/mol, XLogP of 2.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropylsulfamoyl(methyl)amino]-4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexane is sourced from PubChem (CID 69199033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).