2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide

C22H16ClF3N2O5S — CID 77406842

About 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide

2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide (PubChem CID 77406842) has the molecular formula C22H16ClF3N2O5S and a molecular weight of 512.89 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
• PubChem CID: 77406842
• Molecular Formula: C22H16ClF3N2O5S
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.04
• IUPAC Name: 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
• SMILES: O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)O2)c1c(F)cccc1Cl
• InChI: InChI=1S/C22H16ClF3N2O5S/c23-15-2-1-3-17(25)21(15)22(30)27-12-4-7-20-19(8-12)28(10-13(11-29)33-20)34(31,32)14-5-6-16(24)18(26)9-14/h1-9,13,29H,10-11H2,(H,27,30)
• InChIKey: SJJACXHXDFNCCL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide?

The IUPAC name of 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide (CID 77406842) is 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC(CO)O2)c1c(F)cccc1Cl.

What is the InChIKey of 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide?

The InChIKey is SJJACXHXDFNCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O5S/c23-15-2-1-3-17(25)21(15)22(30)27-12-4-7-20-19(8-12)28(10-13(11-29)33-20)34(31,32)14-5-6-16(24)18(26)9-14/h1-9,13,29H,10-11H2,(H,27,30).

What are the key properties of 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide?

2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide has a molecular weight of 512.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide is sourced from PubChem (CID 77406842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).