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

C22H36N2O3S — CID 20760571

IUPACN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H36N2O3S/c1-4-16-23(2)17-8-9-18-27-22-14-12-21(13-15-22)24(3)28(25,26)19-20-10-6-5-7-11-20/h4-7,10-11,21-22H,1,8-9,12-19H2,2-3H3
InChIKeyWPOSAFVDHVTWSU-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.67
Rot. Bonds12

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

N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide (PubChem CID 20760571) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide
PubChem CID20760571
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC NameN-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide
SMILESC=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H36N2O3S/c1-4-16-23(2)17-8-9-18-27-22-14-12-21(13-15-22)24(3)28(25,26)19-20-10-6-5-7-11-20/h4-7,10-11,21-22H,1,8-9,12-19H2,2-3H3
InChIKeyWPOSAFVDHVTWSU-UHFFFAOYSA-N
XLogP3.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.67
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'}

Analyze N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide (CID 20760571) is N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide is C=CCN(C)CCCCOC1CCC(N(C)S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide?
The InChIKey is WPOSAFVDHVTWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-4-16-23(2)17-8-9-18-27-22-14-12-21(13-15-22)24(3)28(25,26)19-20-10-6-5-7-11-20/h4-7,10-11,21-22H,1,8-9,12-19H2,2-3H3.
What are the key properties of N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide?
N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide has a molecular weight of 408.61 g/mol, XLogP of 3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 20760571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).