(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H24ClF4N3O6S — CID 129168751

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 129168751) has the molecular formula C23H24ClF4N3O6S and a molecular weight of 581.97 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 129168751
• Molecular Formula: C23H24ClF4N3O6S
• Molecular Weight: 581.97 g/mol
• Exact Mass: 581.10
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(=O)N[C@H](C)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C23H24ClF4N3O6S/c1-12(29-13(2)32)20-11-31(38(34,35)15-6-7-17(25)16(24)10-15)18-9-14(5-8-19(18)36-20)30-21(33)37-22(3,4)23(26,27)28/h5-10,12,20H,11H2,1-4H3,(H,29,32)(H,30,33)/t12-,20-/m1/s1
• InChIKey: IBIZVSDUDKLAEZ-MPBGBICISA-N
• XLogP: 4.85
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.97
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 129168751) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)N[C@H](C)[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is IBIZVSDUDKLAEZ-MPBGBICISA-N. The full InChI is InChI=1S/C23H24ClF4N3O6S/c1-12(29-13(2)32)20-11-31(38(34,35)15-6-7-17(25)16(24)10-15)18-9-14(5-8-19(18)36-20)30-21(33)37-22(3,4)23(26,27)28/h5-10,12,20H,11H2,1-4H3,(H,29,32)(H,30,33)/t12-,20-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 581.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-(3-chloro-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 129168751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).