[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C25H29ClF4N4O8S2 — CID 122614723

About [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614723) has the molecular formula C25H29ClF4N4O8S2 and a molecular weight of 689.11 g/mol. Its IUPAC name is [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614723
• Molecular Formula: C25H29ClF4N4O8S2
• Molecular Weight: 689.11 g/mol
• Exact Mass: 688.11
• IUPAC Name: [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC1CN(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc3O2)CCO1
• InChI: InChI=1S/C25H29ClF4N4O8S2/c1-15-13-32(8-9-41-15)44(39,40)31-12-17-14-33(43(37,38)18-5-6-20(27)19(26)11-18)21-10-16(4-7-22(21)42-17)34(23(35)36)24(2,3)25(28,29)30/h4-7,10-11,15,17,31H,8-9,12-14H2,1-3H3,(H,35,36)/t15?,17-/m0/s1
• InChIKey: HDXUQRKIYATMOV-LWKPJOBUSA-N
• XLogP: 3.82
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.11
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 122614723) is [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC1CN(S(=O)(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(N(C(=O)O)C(C)(C)C(F)(F)F)ccc3O2)CCO1.

What is the InChIKey of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is HDXUQRKIYATMOV-LWKPJOBUSA-N. The full InChI is InChI=1S/C25H29ClF4N4O8S2/c1-15-13-32(8-9-41-15)44(39,40)31-12-17-14-33(43(37,38)18-5-6-20(27)19(26)11-18)21-10-16(4-7-22(21)42-17)34(23(35)36)24(2,3)25(28,29)30/h4-7,10-11,15,17,31H,8-9,12-14H2,1-3H3,(H,35,36)/t15?,17-/m0/s1.

What are the key properties of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 689.11 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methylmorpholin-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).