2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide

C21H16Cl3N3O4S — CID 144913071

IUPAC2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1
InChIInChI=1S/C21H16Cl3N3O4S/c1-12-11-27(32(29,30)14-5-2-4-13(22)10-14)20-17(31-12)8-9-18(25-20)26-21(28)19-15(23)6-3-7-16(19)24/h2-10,12H,11H2,1H3,(H,25,26,28)/t12-/m0/s1
InChIKeyDINOBBWUOCDLNY-LBPRGKRZSA-N
MW512.80 g/mol
LogP5.27
Rot. Bonds4

About 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide

2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide (PubChem CID 144913071) has the molecular formula C21H16Cl3N3O4S and a molecular weight of 512.80 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
PubChem CID144913071
Molecular FormulaC21H16Cl3N3O4S
Molecular Weight512.80 g/mol
Exact Mass510.99
IUPAC Name2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1
InChIInChI=1S/C21H16Cl3N3O4S/c1-12-11-27(32(29,30)14-5-2-4-13(22)10-14)20-17(31-12)8-9-18(25-20)26-21(28)19-15(23)6-3-7-16(19)24/h2-10,12H,11H2,1H3,(H,25,26,28)/t12-/m0/s1
InChIKeyDINOBBWUOCDLNY-LBPRGKRZSA-N
XLogP5.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.80
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide (CID 144913071) is 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide is C[C@H]1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1.
What is the InChIKey of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
The InChIKey is DINOBBWUOCDLNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16Cl3N3O4S/c1-12-11-27(32(29,30)14-5-2-4-13(22)10-14)20-17(31-12)8-9-18(25-20)26-21(28)19-15(23)6-3-7-16(19)24/h2-10,12H,11H2,1H3,(H,25,26,28)/t12-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide has a molecular weight of 512.80 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide is sourced from PubChem (CID 144913071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).