N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

C21H31F3N2O3S — CID 22567627

IUPACN-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H31F3N2O3S/c1-4-14-25(2)15-5-16-29-19-10-8-18(9-11-19)26(3)30(27,28)20-12-6-17(7-13-20)21(22,23)24/h4,6-7,12-13,18-19H,1,5,8-11,14-16H2,2-3H3
InChIKeyXGBIEGMKEPACQE-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.16
Rot. Bonds10

About N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide

N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567627) has the molecular formula C21H31F3N2O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567627
Molecular FormulaC21H31F3N2O3S
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC NameN-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H31F3N2O3S/c1-4-14-25(2)15-5-16-29-19-10-8-18(9-11-19)26(3)30(27,28)20-12-6-17(7-13-20)21(22,23)24/h4,6-7,12-13,18-19H,1,5,8-11,14-16H2,2-3H3
InChIKeyXGBIEGMKEPACQE-UHFFFAOYSA-N
XLogP4.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.16
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-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide (CID 22567627) is N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is C=CCN(C)CCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XGBIEGMKEPACQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O3S/c1-4-14-25(2)15-5-16-29-19-10-8-18(9-11-19)26(3)30(27,28)20-12-6-17(7-13-20)21(22,23)24/h4,6-7,12-13,18-19H,1,5,8-11,14-16H2,2-3H3.
What are the key properties of N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide?
N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 448.55 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).