N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C27H33F3N2O5S — CID 11857791

IUPACN-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H33F3N2O5S/c28-27(29,30)18-37-24-4-2-1-3-23(24)19-11-13-32(14-12-19)21-7-5-20(6-8-21)31-38(33,34)22-9-10-25-26(17-22)36-16-15-35-25/h1-4,9-10,17,19-21,31H,5-8,11-16,18H2
InChIKeyPPAIEDLGYFCKEB-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.87
Rot. Bonds7

About N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 11857791) has the molecular formula C27H33F3N2O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID11857791
Molecular FormulaC27H33F3N2O5S
Molecular Weight554.63 g/mol
Exact Mass554.21
IUPAC NameN-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H33F3N2O5S/c28-27(29,30)18-37-24-4-2-1-3-23(24)19-11-13-32(14-12-19)21-7-5-20(6-8-21)31-38(33,34)22-9-10-25-26(17-22)36-16-15-35-25/h1-4,9-10,17,19-21,31H,5-8,11-16,18H2
InChIKeyPPAIEDLGYFCKEB-UHFFFAOYSA-N
XLogP4.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclopropylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17455064
tert-butyl N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]carbamate
CID 58712711
N-(9H-xanthen-9-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4786910
N-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243774
N-(3,4-dihydro-2H-chromen-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide
CID 126768267
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
N-[1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 6489771
N-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 157267922
N-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 25243785
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)piperidin-1-yl]-N-phenylacetamide
CID 24620947
N-(1-cyclopropylpiperidin-4-yl)-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
CID 55639325
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31113519

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 11857791) is N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is PPAIEDLGYFCKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O5S/c28-27(29,30)18-37-24-4-2-1-3-23(24)19-11-13-32(14-12-19)21-7-5-20(6-8-21)31-38(33,34)22-9-10-25-26(17-22)36-16-15-35-25/h1-4,9-10,17,19-21,31H,5-8,11-16,18H2.
What are the key properties of N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 554.63 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 11857791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).