[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate

C23H19ClF2N2O7S2 — CID 86713536

About [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate

[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate (PubChem CID 86713536) has the molecular formula C23H19ClF2N2O7S2 and a molecular weight of 573.00 g/mol. Its IUPAC name is [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
• PubChem CID: 86713536
• Molecular Formula: C23H19ClF2N2O7S2
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.03
• IUPAC Name: [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1
• InChI: InChI=1S/C23H19ClF2N2O7S2/c1-36(30,31)34-13-16-12-28(37(32,33)17-8-5-14(25)6-9-17)20-11-15(7-10-21(20)35-16)27-23(29)22-18(24)3-2-4-19(22)26/h2-11,16H,12-13H2,1H3,(H,27,29)/t16-/m1/s1
• InChIKey: DJFLRQIJHHOXPR-MRXNPFEDSA-N
• XLogP: 3.80
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

The IUPAC name of [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate (CID 86713536) is [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate.

What is the SMILES notation for [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

The canonical SMILES for [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1.

What is the InChIKey of [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

The InChIKey is DJFLRQIJHHOXPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19ClF2N2O7S2/c1-36(30,31)34-13-16-12-28(37(32,33)17-8-5-14(25)6-9-17)20-11-15(7-10-21(20)35-16)27-23(29)22-18(24)3-2-4-19(22)26/h2-11,16H,12-13H2,1H3,(H,27,29)/t16-/m1/s1.

What are the key properties of [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate?

[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate has a molecular weight of 573.00 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 86713536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).