(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H26ClF4N3O7S — CID 118180966

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180966) has the molecular formula C25H26ClF4N3O7S and a molecular weight of 624.01 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118180966
• Molecular Formula: C25H26ClF4N3O7S
• Molecular Weight: 624.01 g/mol
• Exact Mass: 623.11
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CNC(=O)[C@@H]1CCCO1)O2)C(F)(F)F
• InChI: InChI=1S/C25H26ClF4N3O7S/c1-24(2,25(28,29)30)40-23(35)32-14-5-8-20-19(10-14)33(41(36,37)16-6-7-18(27)17(26)11-16)13-15(39-20)12-31-22(34)21-4-3-9-38-21/h5-8,10-11,15,21H,3-4,9,12-13H2,1-2H3,(H,31,34)(H,32,35)/t15-,21-/m0/s1
• InChIKey: TYPWFZPKCBITLP-BTYIYWSLSA-N
• XLogP: 4.62
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.01
LogP ≤ 5	4.62
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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180966) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CNC(=O)[C@@H]1CCCO1)O2)C(F)(F)F.

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

The InChIKey is TYPWFZPKCBITLP-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H26ClF4N3O7S/c1-24(2,25(28,29)30)40-23(35)32-14-5-8-20-19(10-14)33(41(36,37)16-6-7-18(27)17(26)11-16)13-15(39-20)12-31-22(34)21-4-3-9-38-21/h5-8,10-11,15,21H,3-4,9,12-13H2,1-2H3,(H,31,34)(H,32,35)/t15-,21-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 624.01 g/mol, XLogP of 4.62, 7 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-(3-chloro-4-fluorophenyl)sulfonyl-2-[[[(2S)-oxolane-2-carbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).