5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide

C20H17F3N2O5S2 — CID 57430652

IUPAC5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCc1cccnc1)c1cc(S(=O)(=O)c2ccccc2)ccc1OC(F)(F)F
InChIInChI=1S/C20H17F3N2O5S2/c21-20(22,23)30-18-9-8-17(31(26,27)16-6-2-1-3-7-16)13-19(18)32(28,29)25-12-10-15-5-4-11-24-14-15/h1-9,11,13-14,25H,10,12H2
InChIKeyQXOXXDAHDHQILB-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.33
Rot. Bonds8

About 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide

5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 57430652) has the molecular formula C20H17F3N2O5S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID57430652
Molecular FormulaC20H17F3N2O5S2
Molecular Weight486.49 g/mol
Exact Mass486.05
IUPAC Name5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCc1cccnc1)c1cc(S(=O)(=O)c2ccccc2)ccc1OC(F)(F)F
InChIInChI=1S/C20H17F3N2O5S2/c21-20(22,23)30-18-9-8-17(31(26,27)16-6-2-1-3-7-16)13-19(18)32(28,29)25-12-10-15-5-4-11-24-14-15/h1-9,11,13-14,25H,10,12H2
InChIKeyQXOXXDAHDHQILB-UHFFFAOYSA-N
XLogP3.33
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide (CID 57430652) is 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCc1cccnc1)c1cc(S(=O)(=O)c2ccccc2)ccc1OC(F)(F)F.
What is the InChIKey of 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is QXOXXDAHDHQILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S2/c21-20(22,23)30-18-9-8-17(31(26,27)16-6-2-1-3-7-16)13-19(18)32(28,29)25-12-10-15-5-4-11-24-14-15/h1-9,11,13-14,25H,10,12H2.
What are the key properties of 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide?
5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 486.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 57430652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).