2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide

C23H25F3N4O3S — CID 67491184

IUPAC2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccccc2OC(F)(F)F)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1
InChIInChI=1S/C23H25F3N4O3S/c1-2-16-12-17(20-8-3-4-9-21(20)33-23(24,25)26)10-11-22(16)34(31,32)29-18-6-5-7-19(13-18)30-14-27-28-15-30/h3-4,8-12,14-15,18-19,29H,2,5-7,13H2,1H3/t18-,19+/m0/s1
InChIKeySTTPGLOMRLERGT-RBUKOAKNSA-N
MW494.54 g/mol
LogP4.87
Rot. Bonds7

About 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide

2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 67491184) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID67491184
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCCc1cc(-c2ccccc2OC(F)(F)F)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1
InChIInChI=1S/C23H25F3N4O3S/c1-2-16-12-17(20-8-3-4-9-21(20)33-23(24,25)26)10-11-22(16)34(31,32)29-18-6-5-7-19(13-18)30-14-27-28-15-30/h3-4,8-12,14-15,18-19,29H,2,5-7,13H2,1H3/t18-,19+/m0/s1
InChIKeySTTPGLOMRLERGT-RBUKOAKNSA-N
XLogP4.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 67491184) is 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide is CCc1cc(-c2ccccc2OC(F)(F)F)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1.
What is the InChIKey of 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is STTPGLOMRLERGT-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-2-16-12-17(20-8-3-4-9-21(20)33-23(24,25)26)10-11-22(16)34(31,32)29-18-6-5-7-19(13-18)30-14-27-28-15-30/h3-4,8-12,14-15,18-19,29H,2,5-7,13H2,1H3/t18-,19+/m0/s1.
What are the key properties of 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide?
2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 494.54 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 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 67491184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).