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

C21H21F3N4O3S — CID 77301860

IUPAC3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(n2cnnc2)C1)c1cc(OC(F)(F)F)cc(-c2ccccc2)c1
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)31-19-9-16(15-5-2-1-3-6-15)10-20(12-19)32(29,30)27-17-7-4-8-18(11-17)28-13-25-26-14-28/h1-3,5-6,9-10,12-14,17-18,27H,4,7-8,11H2
InChIKeySWBDRHPAXGQKOM-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.31
Rot. Bonds6

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

3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide (PubChem CID 77301860) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
PubChem CID77301860
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(n2cnnc2)C1)c1cc(OC(F)(F)F)cc(-c2ccccc2)c1
InChIInChI=1S/C21H21F3N4O3S/c22-21(23,24)31-19-9-16(15-5-2-1-3-6-15)10-20(12-19)32(29,30)27-17-7-4-8-18(11-17)28-13-25-26-14-28/h1-3,5-6,9-10,12-14,17-18,27H,4,7-8,11H2
InChIKeySWBDRHPAXGQKOM-UHFFFAOYSA-N
XLogP4.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.31
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
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
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 87420602
3-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491236
3-(difluoromethoxy)-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310647
3-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491092
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
2-ethyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-4-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 67491184
3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491197
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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide (CID 77301860) is 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCCC(n2cnnc2)C1)c1cc(OC(F)(F)F)cc(-c2ccccc2)c1.
What is the InChIKey of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is SWBDRHPAXGQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c22-21(23,24)31-19-9-16(15-5-2-1-3-6-15)10-20(12-19)32(29,30)27-17-7-4-8-18(11-17)28-13-25-26-14-28/h1-3,5-6,9-10,12-14,17-18,27H,4,7-8,11H2.
What are the key properties of 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide?
3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 466.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 77301860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).