N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C22H31F3N2O3S — CID 22567685

IUPACN-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCCN2CC=CCC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H31F3N2O3S/c1-26(31(28,29)21-12-6-18(7-13-21)22(23,24)25)19-8-10-20(11-9-19)30-17-5-16-27-14-3-2-4-15-27/h2-3,6-7,12-13,19-20H,4-5,8-11,14-17H2,1H3
InChIKeyNYGDXUMAGMULES-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.31
Rot. Bonds8

About N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567685) has the molecular formula C22H31F3N2O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567685
Molecular FormulaC22H31F3N2O3S
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC NameN-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCCN2CC=CCC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H31F3N2O3S/c1-26(31(28,29)21-12-6-18(7-13-21)22(23,24)25)19-8-10-20(11-9-19)30-17-5-16-27-14-3-2-4-15-27/h2-3,6-7,12-13,19-20H,4-5,8-11,14-17H2,1H3
InChIKeyNYGDXUMAGMULES-UHFFFAOYSA-N
XLogP4.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.31
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-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567685) is N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(OCCCN2CC=CCC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NYGDXUMAGMULES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O3S/c1-26(31(28,29)21-12-6-18(7-13-21)22(23,24)25)19-8-10-20(11-9-19)30-17-5-16-27-14-3-2-4-15-27/h2-3,6-7,12-13,19-20H,4-5,8-11,14-17H2,1H3.
What are the key properties of N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 460.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,6-dihydro-2H-pyridin-1-yl)propoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).