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

C21H21F3N4O2S — CID 67491135

IUPAC3-phenyl-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(-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)17-9-16(15-5-2-1-3-6-15)10-20(11-17)31(29,30)27-18-7-4-8-19(12-18)28-13-25-26-14-28/h1-3,5-6,9-11,13-14,18-19,27H,4,7-8,12H2/t18-,19+/m0/s1
InChIKeyQOCNMMUUKHXGPD-RBUKOAKNSA-N
MW450.49 g/mol
LogP4.43
Rot. Bonds5

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

3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67491135) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67491135
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name3-phenyl-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(-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)17-9-16(15-5-2-1-3-6-15)10-20(11-17)31(29,30)27-18-7-4-8-19(12-18)28-13-25-26-14-28/h1-3,5-6,9-11,13-14,18-19,27H,4,7-8,12H2/t18-,19+/m0/s1
InChIKeyQOCNMMUUKHXGPD-RBUKOAKNSA-N
XLogP4.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491236
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 87420602
3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
CID 77301860
3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491197
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-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 123370032
4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 118643822
3-ethyl-4-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310882
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 75310646
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 67491134
3-(difluoromethoxy)-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310647

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (CID 67491135) is 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-phenyl-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(-c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QOCNMMUUKHXGPD-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c22-21(23,24)17-9-16(15-5-2-1-3-6-15)10-20(11-17)31(29,30)27-18-7-4-8-19(12-18)28-13-25-26-14-28/h1-3,5-6,9-11,13-14,18-19,27H,4,7-8,12H2/t18-,19+/m0/s1.
What are the key properties of 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 450.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67491135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).