N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

C28H31F3N2O5S — CID 59098124

IUPACN-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCCOc1ccccc1CN1CCC(N(c2cccc(OC(F)(F)F)c2)S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C28H31F3N2O5S/c1-3-37-27-10-5-4-7-21(27)20-32-17-15-22(16-18-32)33(23-8-6-9-25(19-23)38-28(29,30)31)39(34,35)26-13-11-24(36-2)12-14-26/h4-14,19,22H,3,15-18,20H2,1-2H3
InChIKeyJQWGOMPEQCFDRU-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.85
Rot. Bonds10

About N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 59098124) has the molecular formula C28H31F3N2O5S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID59098124
Molecular FormulaC28H31F3N2O5S
Molecular Weight564.63 g/mol
Exact Mass564.19
IUPAC NameN-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCCOc1ccccc1CN1CCC(N(c2cccc(OC(F)(F)F)c2)S(=O)(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C28H31F3N2O5S/c1-3-37-27-10-5-4-7-21(27)20-32-17-15-22(16-18-32)33(23-8-6-9-25(19-23)38-28(29,30)31)39(34,35)26-13-11-24(36-2)12-14-26/h4-14,19,22H,3,15-18,20H2,1-2H3
InChIKeyJQWGOMPEQCFDRU-UHFFFAOYSA-N
XLogP5.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10139868
4-methoxy-N-(3-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 10278440
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 10300730
N-(1-benzylpiperidin-4-yl)-4-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 10138825
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048408
N-(3,4-dimethoxyphenyl)-N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46055209
N-(3-methoxyphenyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 42858646
N-(1-benzylpiperidin-4-yl)-2-cyano-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 10207943
N-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 46055255
4-fluoro-N-(3-fluoro-4-methylphenyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048407
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 46048365
4-chloro-N-(4-fluorophenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]benzenesulfonamide
CID 46048430

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 59098124) is N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is CCOc1ccccc1CN1CCC(N(c2cccc(OC(F)(F)F)c2)S(=O)(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is JQWGOMPEQCFDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O5S/c1-3-37-27-10-5-4-7-21(27)20-32-17-15-22(16-18-32)33(23-8-6-9-25(19-23)38-28(29,30)31)39(34,35)26-13-11-24(36-2)12-14-26/h4-14,19,22H,3,15-18,20H2,1-2H3.
What are the key properties of N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 564.63 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 59098124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).