N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C20H29F3N2O2S — CID 22310802

IUPACN-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CC1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N2O2S/c1-4-13-24(2)14-16-5-7-17(8-6-16)15-25(3)28(26,27)19-11-9-18(10-12-19)20(21,22)23/h4,9-12,16-17H,1,5-8,13-15H2,2-3H3
InChIKeyMVMIDHSFEIDHQG-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.25
Rot. Bonds8

About N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22310802) has the molecular formula C20H29F3N2O2S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22310802
Molecular FormulaC20H29F3N2O2S
Molecular Weight418.53 g/mol
Exact Mass418.19
IUPAC NameN-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CC1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N2O2S/c1-4-13-24(2)14-16-5-7-17(8-6-16)15-25(3)28(26,27)19-11-9-18(10-12-19)20(21,22)23/h4,9-12,16-17H,1,5-8,13-15H2,2-3H3
InChIKeyMVMIDHSFEIDHQG-UHFFFAOYSA-N
XLogP4.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22310802) is N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCN(C)CC1CCC(CN(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MVMIDHSFEIDHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2S/c1-4-13-24(2)14-16-5-7-17(8-6-16)15-25(3)28(26,27)19-11-9-18(10-12-19)20(21,22)23/h4,9-12,16-17H,1,5-8,13-15H2,2-3H3.
What are the key properties of N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 418.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-[[methyl(prop-2-enyl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22310802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).