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

C22H20F6N4O3S — CID 87420602

IUPACN-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1cc(-c2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N4O3S/c23-21(24,25)15-8-14(19-6-1-2-7-20(19)35-22(26,27)28)9-18(10-15)36(33,34)31-16-4-3-5-17(11-16)32-12-29-30-13-32/h1-2,6-10,12-13,16-17,31H,3-5,11H2/t16-,17+/m0/s1
InChIKeyZECIPPDZQDKUOY-DLBZAZTESA-N
MW534.48 g/mol
LogP5.32
Rot. Bonds6

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

N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 87420602) has the molecular formula C22H20F6N4O3S and a molecular weight of 534.48 g/mol. Its IUPAC name is N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID87420602
Molecular FormulaC22H20F6N4O3S
Molecular Weight534.48 g/mol
Exact Mass534.12
IUPAC NameN-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1cc(-c2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F6N4O3S/c23-21(24,25)15-8-14(19-6-1-2-7-20(19)35-22(26,27)28)9-18(10-15)36(33,34)31-16-4-3-5-17(11-16)32-12-29-30-13-32/h1-2,6-10,12-13,16-17,31H,3-5,11H2/t16-,17+/m0/s1
InChIKeyZECIPPDZQDKUOY-DLBZAZTESA-N
XLogP5.32
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 55.32
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-thiophen-3-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491236
3-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethoxy)benzenesulfonamide
CID 77301860
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-(6-methoxy-3-pyridinyl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 67491092
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 75310646
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]-4-(trifluoromethoxy)benzenesulfonamide
CID 67491134
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(2,2,2-trifluoroethoxy)quinolin-7-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 123370032
3-ethyl-4-phenyl-N-[3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 75310882
4-ethyl-3-phenyl-N-[(1S,3S)-3-(1,2,4-triazol-4-yl)cyclohexyl]benzenesulfonamide
CID 118643822

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide (CID 87420602) is N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(N[C@H]1CCC[C@@H](n2cnnc2)C1)c1cc(-c2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZECIPPDZQDKUOY-DLBZAZTESA-N. The full InChI is InChI=1S/C22H20F6N4O3S/c23-21(24,25)15-8-14(19-6-1-2-7-20(19)35-22(26,27)28)9-18(10-15)36(33,34)31-16-4-3-5-17(11-16)32-12-29-30-13-32/h1-2,6-10,12-13,16-17,31H,3-5,11H2/t16-,17+/m0/s1.
What are the key properties of N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide?
N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 534.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87420602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).