N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C22H31F3N2O5S — CID 11294814

IUPACN-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCC(=O)N2CCC(O)CC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H31F3N2O5S/c1-26(33(30,31)20-8-2-16(3-9-20)22(23,24)25)17-4-6-19(7-5-17)32-15-12-21(29)27-13-10-18(28)11-14-27/h2-3,8-9,17-19,28H,4-7,10-15H2,1H3
InChIKeyDJRHBHNMHYEVHD-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.03
Rot. Bonds7

About N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11294814) has the molecular formula C22H31F3N2O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11294814
Molecular FormulaC22H31F3N2O5S
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC NameN-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCC(=O)N2CCC(O)CC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H31F3N2O5S/c1-26(33(30,31)20-8-2-16(3-9-20)22(23,24)25)17-4-6-19(7-5-17)32-15-12-21(29)27-13-10-18(28)11-14-27/h2-3,8-9,17-19,28H,4-7,10-15H2,1H3
InChIKeyDJRHBHNMHYEVHD-UHFFFAOYSA-N
XLogP3.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 11294814) is N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(OCCC(=O)N2CCC(O)CC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DJRHBHNMHYEVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O5S/c1-26(33(30,31)20-8-2-16(3-9-20)22(23,24)25)17-4-6-19(7-5-17)32-15-12-21(29)27-13-10-18(28)11-14-27/h2-3,8-9,17-19,28H,4-7,10-15H2,1H3.
What are the key properties of N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-hydroxypiperidin-1-yl)-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11294814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).