(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H28F4N4O7S2 — CID 118187248

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187248) has the molecular formula C24H28F4N4O7S2 and a molecular weight of 624.64 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187248
• Molecular Formula: C24H28F4N4O7S2
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.13
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNS(=O)(=O)N1CCCC1)O2)C(F)(F)F
• InChI: InChI=1S/C24H28F4N4O7S2/c1-23(2,24(26,27)28)39-22(33)30-17-7-10-21-20(13-17)32(40(34,35)19-8-5-16(25)6-9-19)15-18(38-21)14-29-41(36,37)31-11-3-4-12-31/h5-10,13,18,29H,3-4,11-12,14-15H2,1-2H3,(H,30,33)/t18-/m0/s1
• InChIKey: SFWQUQVLEGRYNH-SFHVURJKSA-N
• XLogP: 3.60
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187248) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNS(=O)(=O)N1CCCC1)O2)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is SFWQUQVLEGRYNH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28F4N4O7S2/c1-23(2,24(26,27)28)39-22(33)30-17-7-10-21-20(13-17)32(40(34,35)19-8-5-16(25)6-9-19)15-18(38-21)14-29-41(36,37)31-11-3-4-12-31/h5-10,13,18,29H,3-4,11-12,14-15H2,1-2H3,(H,30,33)/t18-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 624.64 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).