N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide

C24H40N2O3S — CID 22567896

IUPACN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H40N2O3S/c1-4-18-25(2)19-10-5-6-11-20-29-24-16-14-23(15-17-24)26(3)30(27,28)21-22-12-8-7-9-13-22/h4,7-9,12-13,23-24H,1,5-6,10-11,14-21H2,2-3H3
InChIKeyILBTWBCKOBCFRH-UHFFFAOYSA-N
MW436.66 g/mol
LogP4.45
Rot. Bonds14

About N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide

N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide (PubChem CID 22567896) has the molecular formula C24H40N2O3S and a molecular weight of 436.66 g/mol. Its IUPAC name is N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide
PubChem CID22567896
Molecular FormulaC24H40N2O3S
Molecular Weight436.66 g/mol
Exact Mass436.28
IUPAC NameN-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide
SMILESC=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H40N2O3S/c1-4-18-25(2)19-10-5-6-11-20-29-24-16-14-23(15-17-24)26(3)30(27,28)21-22-12-8-7-9-13-22/h4,7-9,12-13,23-24H,1,5-6,10-11,14-21H2,2-3H3
InChIKeyILBTWBCKOBCFRH-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
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 N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide (CID 22567896) is N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide is C=CCN(C)CCCCCCOC1CCC(N(C)S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide?
The InChIKey is ILBTWBCKOBCFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3S/c1-4-18-25(2)19-10-5-6-11-20-29-24-16-14-23(15-17-24)26(3)30(27,28)21-22-12-8-7-9-13-22/h4,7-9,12-13,23-24H,1,5-6,10-11,14-21H2,2-3H3.
What are the key properties of N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide?
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide has a molecular weight of 436.66 g/mol, XLogP of 4.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 22567896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).