2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide

C22H16ClF4N3O4S — CID 118033552

IUPAC2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide
SMILESCC1COc2cnc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16ClF4N3O4S/c1-12-11-34-18-10-28-19(29-21(31)20-15(22(25,26)27)3-2-4-16(20)23)9-17(18)30(12)35(32,33)14-7-5-13(24)6-8-14/h2-10,12H,11H2,1H3,(H,28,29,31)
InChIKeyABZFVXNHQSDRPM-UHFFFAOYSA-N
MW529.90 g/mol
LogP5.12
Rot. Bonds4

About 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide

2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide (PubChem CID 118033552) has the molecular formula C22H16ClF4N3O4S and a molecular weight of 529.90 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide
PubChem CID118033552
Molecular FormulaC22H16ClF4N3O4S
Molecular Weight529.90 g/mol
Exact Mass529.05
IUPAC Name2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide
SMILESCC1COc2cnc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16ClF4N3O4S/c1-12-11-34-18-10-28-19(29-21(31)20-15(22(25,26)27)3-2-4-16(20)23)9-17(18)30(12)35(32,33)14-7-5-13(24)6-8-14/h2-10,12H,11H2,1H3,(H,28,29,31)
InChIKeyABZFVXNHQSDRPM-UHFFFAOYSA-N
XLogP5.12
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide (CID 118033552) is 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide is CC1COc2cnc(NC(=O)c3c(Cl)cccc3C(F)(F)F)cc2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
The InChIKey is ABZFVXNHQSDRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N3O4S/c1-12-11-34-18-10-28-19(29-21(31)20-15(22(25,26)27)3-2-4-16(20)23)9-17(18)30(12)35(32,33)14-7-5-13(24)6-8-14/h2-10,12H,11H2,1H3,(H,28,29,31).
What are the key properties of 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide?
2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide has a molecular weight of 529.90 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-fluorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]-6-(trifluoromethyl)benzamide is sourced from PubChem (CID 118033552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).