3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide

C27H27F3N2O2S — CID 168728625

IUPAC3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(C(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C27H27F3N2O2S/c28-27(29,30)22-13-15-23(16-14-22)31-35(33,34)32-17-5-8-21(18-32)26-24-9-3-1-6-19(24)11-12-20-7-2-4-10-25(20)26/h1-4,6-7,9-10,13-16,21,26,31H,5,8,11-12,17-18H2
InChIKeyXLSXCBYHVBWCPE-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.00
Rot. Bonds4

About 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide (PubChem CID 168728625) has the molecular formula C27H27F3N2O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
PubChem CID168728625
Molecular FormulaC27H27F3N2O2S
Molecular Weight500.59 g/mol
Exact Mass500.17
IUPAC Name3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(C(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C27H27F3N2O2S/c28-27(29,30)22-13-15-23(16-14-22)31-35(33,34)32-17-5-8-21(18-32)26-24-9-3-1-6-19(24)11-12-20-7-2-4-10-25(20)26/h1-4,6-7,9-10,13-16,21,26,31H,5,8,11-12,17-18H2
InChIKeyXLSXCBYHVBWCPE-UHFFFAOYSA-N
XLogP6.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide
CID 166755880
1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 168728577
N-phenylpyrrolidine-1-sulfonamide
CID 45117555
N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
CID 168728597
3-(aminomethyl)-N-(4-fluorophenyl)piperidine-1-sulfonamide
CID 106061692
N-fluoro-3-(2-methoxyphenyl)piperidine-1-sulfonamide
CID 89397295
N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide
CID 174063916
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171702388
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
3-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15312826

Frequently Asked Questions

What is the IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The IUPAC name of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide (CID 168728625) is 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide.
What is the SMILES notation for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The canonical SMILES for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide is O=S(=O)(Nc1ccc(C(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
The InChIKey is XLSXCBYHVBWCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O2S/c28-27(29,30)22-13-15-23(16-14-22)31-35(33,34)32-17-5-8-21(18-32)26-24-9-3-1-6-19(24)11-12-20-7-2-4-10-25(20)26/h1-4,6-7,9-10,13-16,21,26,31H,5,8,11-12,17-18H2.
What are the key properties of 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide?
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide has a molecular weight of 500.59 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 168728625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).