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

C23H21F3N4O3S — CID 67491197

IUPAC3-(1-benzofuran-2-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(-c2cc3ccccc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3S/c24-23(25,26)17-8-16(22-10-15-4-1-2-7-21(15)33-22)9-20(11-17)34(31,32)29-18-5-3-6-19(12-18)30-13-27-28-14-30/h1-2,4,7-11,13-14,18-19,29H,3,5-6,12H2/t18-,19+/m0/s1
InChIKeySWZOJWQTIURPID-RBUKOAKNSA-N
MW490.51 g/mol
LogP5.17
Rot. Bonds5

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

3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 67491197) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID67491197
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name3-(1-benzofuran-2-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(-c2cc3ccccc3o2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4O3S/c24-23(25,26)17-8-16(22-10-15-4-1-2-7-21(15)33-22)9-20(11-17)34(31,32)29-18-5-3-6-19(12-18)30-13-27-28-14-30/h1-2,4,7-11,13-14,18-19,29H,3,5-6,12H2/t18-,19+/m0/s1
InChIKeySWZOJWQTIURPID-RBUKOAKNSA-N
XLogP5.17
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide (CID 67491197) is 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-(1-benzofuran-2-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(-c2cc3ccccc3o2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SWZOJWQTIURPID-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c24-23(25,26)17-8-16(22-10-15-4-1-2-7-21(15)33-22)9-20(11-17)34(31,32)29-18-5-3-6-19(12-18)30-13-27-28-14-30/h1-2,4,7-11,13-14,18-19,29H,3,5-6,12H2/t18-,19+/m0/s1.
What are the key properties of 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide?
3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 67491197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).