2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide

C22H16ClF3N4O4S — CID 23540592

IUPAC2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide
SMILESO=C(NS(=O)(=O)CC(F)(F)F)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/C22H16ClF3N4O4S/c23-15-10-11-19(18(12-15)30-27-16-8-4-5-9-17(16)28-30)34-20(14-6-2-1-3-7-14)21(31)29-35(32,33)13-22(24,25)26/h1-12,20H,13H2,(H,29,31)
InChIKeyBTBKYUQSIAGEMB-UHFFFAOYSA-N
MW524.91 g/mol
LogP4.20
Rot. Bonds7

About 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide (PubChem CID 23540592) has the molecular formula C22H16ClF3N4O4S and a molecular weight of 524.91 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide
PubChem CID23540592
Molecular FormulaC22H16ClF3N4O4S
Molecular Weight524.91 g/mol
Exact Mass524.05
IUPAC Name2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide
SMILESO=C(NS(=O)(=O)CC(F)(F)F)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/C22H16ClF3N4O4S/c23-15-10-11-19(18(12-15)30-27-16-8-4-5-9-17(16)28-30)34-20(14-6-2-1-3-7-14)21(31)29-35(32,33)13-22(24,25)26/h1-12,20H,13H2,(H,29,31)
InChIKeyBTBKYUQSIAGEMB-UHFFFAOYSA-N
XLogP4.20
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.91
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide (CID 23540592) is 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide is O=C(NS(=O)(=O)CC(F)(F)F)C(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)c1ccccc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide?
The InChIKey is BTBKYUQSIAGEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O4S/c23-15-10-11-19(18(12-15)30-27-16-8-4-5-9-17(16)28-30)34-20(14-6-2-1-3-7-14)21(31)29-35(32,33)13-22(24,25)26/h1-12,20H,13H2,(H,29,31).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide?
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide has a molecular weight of 524.91 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenyl-N-(2,2,2-trifluoroethylsulfonyl)acetamide is sourced from PubChem (CID 23540592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).