2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide

C23H26F3N5O3S — CID 66895635

IUPAC2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(OCC(F)(F)F)nc2)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1
InChIInChI=1S/C23H26F3N5O3S/c1-2-16-10-17(18-7-9-22(27-12-18)34-13-23(24,25)26)6-8-21(16)35(32,33)30-19-4-3-5-20(11-19)31-14-28-29-15-31/h6-10,12,14-15,19-20,30H,2-5,11,13H2,1H3/t19-,20+/m0/s1
InChIKeyYSBKFTIQZVGGBQ-VQTJNVASSA-N
MW509.55 g/mol
LogP4.31
Rot. Bonds8

About 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide

2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide (PubChem CID 66895635) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide
PubChem CID66895635
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC Name2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2ccc(OCC(F)(F)F)nc2)ccc1S(=O)(=O)N[C@H]1CCC[C@@H](n2cnnc2)C1
InChIInChI=1S/C23H26F3N5O3S/c1-2-16-10-17(18-7-9-22(27-12-18)34-13-23(24,25)26)6-8-21(16)35(32,33)30-19-4-3-5-20(11-19)31-14-28-29-15-31/h6-10,12,14-15,19-20,30H,2-5,11,13H2,1H3/t19-,20+/m0/s1
InChIKeyYSBKFTIQZVGGBQ-VQTJNVASSA-N
XLogP4.31
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide (CID 66895635) is 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide is CCc1cc(-c2ccc(OCC(F)(F)F)nc2)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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide?
The InChIKey is YSBKFTIQZVGGBQ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-2-16-10-17(18-7-9-22(27-12-18)34-13-23(24,25)26)6-8-21(16)35(32,33)30-19-4-3-5-20(11-19)31-14-28-29-15-31/h6-10,12,14-15,19-20,30H,2-5,11,13H2,1H3/t19-,20+/m0/s1.
What are the key properties of 2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide?
2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide has a molecular weight of 509.55 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 66895635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).