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

C23H33F3N2O5S — CID 11375587

IUPACN-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCC(=O)N2CCC(CO)CC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H33F3N2O5S/c1-27(34(31,32)21-8-2-18(3-9-21)23(24,25)26)19-4-6-20(7-5-19)33-15-12-22(30)28-13-10-17(16-29)11-14-28/h2-3,8-9,17,19-20,29H,4-7,10-16H2,1H3
InChIKeyZZHFTBYKJTYEAS-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.27
Rot. Bonds8

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

N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 11375587) has the molecular formula C23H33F3N2O5S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID11375587
Molecular FormulaC23H33F3N2O5S
Molecular Weight506.59 g/mol
Exact Mass506.21
IUPAC NameN-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(C1CCC(OCCC(=O)N2CCC(CO)CC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H33F3N2O5S/c1-27(34(31,32)21-8-2-18(3-9-21)23(24,25)26)19-4-6-20(7-5-19)33-15-12-22(30)28-13-10-17(16-29)11-14-28/h2-3,8-9,17,19-20,29H,4-7,10-16H2,1H3
InChIKeyZZHFTBYKJTYEAS-UHFFFAOYSA-N
XLogP3.27
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(Oxan-4-YL)-N-{1-[4-(trifluoromethyl)benzenesulfonyl]piperidin-4-YL}propanamide
CID 91906133
1-{4-[1-(3-Fluoro-4-methylbenzenesulfonyl)-4-(hydroxymethyl)pyrrolidin-3-YL]piperidin-1-YL}-2-methylpropan-1-one
CID 132436832
trans-N-(3-hydroxy-propyl)-N-methyl-3-{4-[methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexyloxy}-propionamide
CID 11225387
trans-N-{4-[3-(4-hydroxy-piperidin-1-yl)-3-oxo-propoxy]-cyclohexyl}-N-methyl-4-trifluoromethyl-benzenesulfonamide
CID 11294814
trans-N-(2-dimethylamino-ethyl)-N-methyl-3-{4-[methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexyloxy}-propionamide
CID 11317890
trans-3-{4-[Methyl-(4-trifluoromethyl-benzenesulfonyl)-amino]-cyclohexyloxy}-propionic acid
CID 11538772
N-methyl-N-[4-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11648864
N-(1-hydroxypropan-2-yl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280843
N-(4-hydroxycyclohexyl)-N-methyl-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280847
N-(3-hydroxypropyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280856
N-methyl-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280858
N-ethyl-N-(2-hydroxyethyl)-3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]oxypropanamide
CID 22280868

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 11375587) is N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(C1CCC(OCCC(=O)N2CCC(CO)CC2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZZHFTBYKJTYEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O5S/c1-27(34(31,32)21-8-2-18(3-9-21)23(24,25)26)19-4-6-20(7-5-19)33-15-12-22(30)28-13-10-17(16-29)11-14-28/h2-3,8-9,17,19-20,29H,4-7,10-16H2,1H3.
What are the key properties of N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11375587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).