2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide

C23H20ClF3N2O3S — CID 1317300

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20ClF3N2O3S/c1-2-16-8-6-7-11-20(16)28-22(30)15-29(33(31,32)18-9-4-3-5-10-18)21-14-17(23(25,26)27)12-13-19(21)24/h3-14H,2,15H2,1H3,(H,28,30)
InChIKeyMVQSAJRPOYUYEK-UHFFFAOYSA-N
MW496.94 g/mol
LogP5.76
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide (PubChem CID 1317300) has the molecular formula C23H20ClF3N2O3S and a molecular weight of 496.94 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide
PubChem CID1317300
Molecular FormulaC23H20ClF3N2O3S
Molecular Weight496.94 g/mol
Exact Mass496.08
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20ClF3N2O3S/c1-2-16-8-6-7-11-20(16)28-22(30)15-29(33(31,32)18-9-4-3-5-10-18)21-14-17(23(25,26)27)12-13-19(21)24/h3-14H,2,15H2,1H3,(H,28,30)
InChIKeyMVQSAJRPOYUYEK-UHFFFAOYSA-N
XLogP5.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.94
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide (CID 1317300) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide?
The InChIKey is MVQSAJRPOYUYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3S/c1-2-16-8-6-7-11-20(16)28-22(30)15-29(33(31,32)18-9-4-3-5-10-18)21-14-17(23(25,26)27)12-13-19(21)24/h3-14H,2,15H2,1H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide has a molecular weight of 496.94 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 1317300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).