2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

C23H19Cl3N2O5S — CID 69282410

About 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (PubChem CID 69282410) has the molecular formula C23H19Cl3N2O5S and a molecular weight of 541.84 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
• PubChem CID: 69282410
• Molecular Formula: C23H19Cl3N2O5S
• Molecular Weight: 541.84 g/mol
• Exact Mass: 540.01
• IUPAC Name: 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
• SMILES: COCC1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1
• InChI: InChI=1S/C23H19Cl3N2O5S/c1-32-13-16-12-28(34(30,31)17-8-5-14(24)6-9-17)20-11-15(7-10-21(20)33-16)27-23(29)22-18(25)3-2-4-19(22)26/h2-11,16H,12-13H2,1H3,(H,27,29)
• InChIKey: KOAVWXOZZOIQRD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.84
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (CID 69282410) is 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is COCC1CN(S(=O)(=O)c2ccc(Cl)cc2)c2cc(NC(=O)c3c(Cl)cccc3Cl)ccc2O1.

What is the InChIKey of 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

The InChIKey is KOAVWXOZZOIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O5S/c1-32-13-16-12-28(34(30,31)17-8-5-14(24)6-9-17)20-11-15(7-10-21(20)33-16)27-23(29)22-18(25)3-2-4-19(22)26/h2-11,16H,12-13H2,1H3,(H,27,29).

What are the key properties of 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide has a molecular weight of 541.84 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 69282410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).