3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide

C19H19F3N4O2S2 — CID 67491236

IUPAC3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1cc(-c2ccsc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O2S2/c20-19(21,22)15-6-14(13-4-5-29-10-13)7-18(8-15)30(27,28)25-16-2-1-3-17(9-16)26-11-23-24-12-26/h4-8,10-12,16-17,25H,1-3,9H2/t16-,17+/m0/s1
InChIKeyVZTAEPBUIAWQMC-DLBZAZTESA-N
MW456.52 g/mol
LogP4.49
Rot. Bonds5

About 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide

3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67491236) has the molecular formula C19H19F3N4O2S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67491236
Molecular FormulaC19H19F3N4O2S2
Molecular Weight456.52 g/mol
Exact Mass456.09
IUPAC Name3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1cc(-c2ccsc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O2S2/c20-19(21,22)15-6-14(13-4-5-29-10-13)7-18(8-15)30(27,28)25-16-2-1-3-17(9-16)26-11-23-24-12-26/h4-8,10-12,16-17,25H,1-3,9H2/t16-,17+/m0/s1
InChIKeyVZTAEPBUIAWQMC-DLBZAZTESA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491135
3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491092
3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 77301787
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 87420602
3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491197
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 123370032
3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
CID 77301860
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67491134
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 75310646
3-(difluoromethoxy)-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310647
4-ethoxy-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310726
3-ethyl-4-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310882

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (CID 67491236) is 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1cc(-c2ccsc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VZTAEPBUIAWQMC-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19F3N4O2S2/c20-19(21,22)15-6-14(13-4-5-29-10-13)7-18(8-15)30(27,28)25-16-2-1-3-17(9-16)26-11-23-24-12-26/h4-8,10-12,16-17,25H,1-3,9H2/t16-,17+/m0/s1.
What are the key properties of 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 456.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67491236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).