N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C30H34F3N3O4S — CID 10077105

IUPACN-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C2CCN(C3CCCCC3(O)c3cccnc3)CC2)cc1
InChIInChI=1S/C30H34F3N3O4S/c1-40-26-10-12-27(13-11-26)41(38,39)36(25-8-4-6-22(20-25)30(31,32)33)24-14-18-35(19-15-24)28-9-2-3-16-29(28,37)23-7-5-17-34-21-23/h4-8,10-13,17,20-21,24,28,37H,2-3,9,14-16,18-19H2,1H3
InChIKeyLPEHGYKQLUNESV-UHFFFAOYSA-N
MW589.68 g/mol
LogP5.60
Rot. Bonds7

About N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10077105) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID10077105
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC NameN-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C2CCN(C3CCCCC3(O)c3cccnc3)CC2)cc1
InChIInChI=1S/C30H34F3N3O4S/c1-40-26-10-12-27(13-11-26)41(38,39)36(25-8-4-6-22(20-25)30(31,32)33)24-14-18-35(19-15-24)28-9-2-3-16-29(28,37)23-7-5-17-34-21-23/h4-8,10-13,17,20-21,24,28,37H,2-3,9,14-16,18-19H2,1H3
InChIKeyLPEHGYKQLUNESV-UHFFFAOYSA-N
XLogP5.60
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-phenylbenzenesulfonamide
CID 11756479
N-[1-[(1R,2S)-2-hydroxy-2-pyridin-4-ylcyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 91270421
N-[1-[(1R,2S)-2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 90925354
N-(4-fluorophenyl)-N-[1-(4-hydroxy-4-phenyloxan-3-yl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 10098803
3,4-dichloro-N-[1-[2-(4-chlorophenyl)-2-hydroxycyclohexyl]piperidin-4-yl]-N-phenylbenzenesulfonamide
CID 90810101
2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 110223332
(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124796759
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]benzenesulfonamide
CID 90851608
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10300730
N-(3-methoxyphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 42858646
1-(3-methoxyphenyl)-2-morpholin-4-ylcyclohexan-1-ol
CID 3056591
4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 90957662

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10077105) is N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(c2cccc(C(F)(F)F)c2)C2CCN(C3CCCCC3(O)c3cccnc3)CC2)cc1.
What is the InChIKey of N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is LPEHGYKQLUNESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c1-40-26-10-12-27(13-11-26)41(38,39)36(25-8-4-6-22(20-25)30(31,32)33)24-14-18-35(19-15-24)28-9-2-3-16-29(28,37)23-7-5-17-34-21-23/h4-8,10-13,17,20-21,24,28,37H,2-3,9,14-16,18-19H2,1H3.
What are the key properties of N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 589.68 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10077105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).