2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

C22H18ClF2N3O6S — CID 90085840

About 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (PubChem CID 90085840) has the molecular formula C22H18ClF2N3O6S and a molecular weight of 525.92 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
• PubChem CID: 90085840
• Molecular Formula: C22H18ClF2N3O6S
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.06
• IUPAC Name: 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](CO)Oc3cc(F)c(NC(=O)c4c(F)cccc4Cl)cc32)cn1
• InChI: InChI=1S/C22H18ClF2N3O6S/c1-33-20-6-5-13(9-26-20)35(31,32)28-10-12(11-29)34-19-7-16(25)17(8-18(19)28)27-22(30)21-14(23)3-2-4-15(21)24/h2-9,12,29H,10-11H2,1H3,(H,27,30)/t12-/m1/s1
• InChIKey: VMLKGKAOQBSZEZ-GFCCVEGCSA-N
• XLogP: 3.22
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

The IUPAC name of 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (CID 90085840) is 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.

What is the SMILES notation for 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

The canonical SMILES for 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is COc1ccc(S(=O)(=O)N2C[C@H](CO)Oc3cc(F)c(NC(=O)c4c(F)cccc4Cl)cc32)cn1.

What is the InChIKey of 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

The InChIKey is VMLKGKAOQBSZEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H18ClF2N3O6S/c1-33-20-6-5-13(9-26-20)35(31,32)28-10-12(11-29)34-19-7-16(25)17(8-18(19)28)27-22(30)21-14(23)3-2-4-15(21)24/h2-9,12,29H,10-11H2,1H3,(H,27,30)/t12-/m1/s1.

What are the key properties of 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?

2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide has a molecular weight of 525.92 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 90085840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).