1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C22H25F3N2O3S — CID 100772328

IUPAC1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)CCCC2
InChIInChI=1S/C22H25F3N2O3S/c1-30-20-13-16-5-2-3-6-17(16)14-21(20)31(28,29)27-11-9-26(10-12-27)19-8-4-7-18(15-19)22(23,24)25/h4,7-8,13-15H,2-3,5-6,9-12H2,1H3
InChIKeyNUFDELSUVKSESN-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.10
Rot. Bonds4

About 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 100772328) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID100772328
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)CCCC2
InChIInChI=1S/C22H25F3N2O3S/c1-30-20-13-16-5-2-3-6-17(16)14-21(20)31(28,29)27-11-9-26(10-12-27)19-8-4-7-18(15-19)22(23,24)25/h4,7-8,13-15H,2-3,5-6,9-12H2,1H3
InChIKeyNUFDELSUVKSESN-UHFFFAOYSA-N
XLogP4.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4,5-trichlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3286417
1-(4-methoxy-2-nitrophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 31066314
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290
2,4-dichloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenol
CID 3810711
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
5-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 53092063
1-(4-phenoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 43909753
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
2-methoxy-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylethyl]benzamide
CID 41349582
1-[3-(trifluoromethyl)phenyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19682890
3-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]benzoic acid
CID 2052084

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 100772328) is 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)CCCC2.
What is the InChIKey of 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is NUFDELSUVKSESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-30-20-13-16-5-2-3-6-17(16)14-21(20)31(28,29)27-11-9-26(10-12-27)19-8-4-7-18(15-19)22(23,24)25/h4,7-8,13-15H,2-3,5-6,9-12H2,1H3.
What are the key properties of 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 454.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)sulfonyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 100772328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).