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

C22H22F4N4O3S — CID 67491050

IUPAC2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1nncn1[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)C1
InChIInChI=1S/C22H22F4N4O3S/c1-14-28-27-13-30(14)18-4-2-3-17(12-18)29-34(31,32)21-10-7-16(11-20(21)23)15-5-8-19(9-6-15)33-22(24,25)26/h5-11,13,17-18,29H,2-4,12H2,1H3/t17-,18+/m0/s1
InChIKeyMFADYBFSFDEBRY-ZWKOTPCHSA-N
MW498.50 g/mol
LogP4.75
Rot. Bonds6

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

2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 67491050) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID67491050
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Name2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCc1nncn1[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)C1
InChIInChI=1S/C22H22F4N4O3S/c1-14-28-27-13-30(14)18-4-2-3-17(12-18)29-34(31,32)21-10-7-16(11-20(21)23)15-5-8-19(9-6-15)33-22(24,25)26/h5-11,13,17-18,29H,2-4,12H2,1H3/t17-,18+/m0/s1
InChIKeyMFADYBFSFDEBRY-ZWKOTPCHSA-N
XLogP4.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 67491050) is 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is Cc1nncn1[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2F)C1.
What is the InChIKey of 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is MFADYBFSFDEBRY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-14-28-27-13-30(14)18-4-2-3-17(12-18)29-34(31,32)21-10-7-16(11-20(21)23)15-5-8-19(9-6-15)33-22(24,25)26/h5-11,13,17-18,29H,2-4,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 498.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1S,3R)-3-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 67491050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).