N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide

C22H13ClF3N3O3S — CID 59826541

IUPACN-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H13ClF3N3O3S/c23-17-10-7-14(11-16(17)20-12-27-18-3-1-2-4-19(18)29-20)28-21(30)13-5-8-15(9-6-13)33(31,32)22(24,25)26/h1-12H,(H,28,30)
InChIKeyAUSGIAMDQGZXMB-UHFFFAOYSA-N
MW491.88 g/mol
LogP5.50
Rot. Bonds4

About N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide

N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 59826541) has the molecular formula C22H13ClF3N3O3S and a molecular weight of 491.88 g/mol. Its IUPAC name is N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide
PubChem CID59826541
Molecular FormulaC22H13ClF3N3O3S
Molecular Weight491.88 g/mol
Exact Mass491.03
IUPAC NameN-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H13ClF3N3O3S/c23-17-10-7-14(11-16(17)20-12-27-18-3-1-2-4-19(18)29-20)28-21(30)13-5-8-15(9-6-13)33(31,32)22(24,25)26/h1-12H,(H,28,30)
InChIKeyAUSGIAMDQGZXMB-UHFFFAOYSA-N
XLogP5.50
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide (CID 59826541) is N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide is O=C(Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is AUSGIAMDQGZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O3S/c23-17-10-7-14(11-16(17)20-12-27-18-3-1-2-4-19(18)29-20)28-21(30)13-5-8-15(9-6-13)33(31,32)22(24,25)26/h1-12H,(H,28,30).
What are the key properties of N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide?
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 491.88 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 59826541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).