[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C25H29F3N2O6S — CID 118163592

About [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118163592) has the molecular formula C25H29F3N2O6S and a molecular weight of 542.58 g/mol. Its IUPAC name is [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118163592
• Molecular Formula: C25H29F3N2O6S
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.17
• IUPAC Name: [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H](CC(C)(C)C=O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C25H29F3N2O6S/c1-16-6-9-19(10-7-16)37(34,35)29-14-18(13-23(2,3)15-31)36-21-11-8-17(12-20(21)29)30(22(32)33)24(4,5)25(26,27)28/h6-12,15,18H,13-14H2,1-5H3,(H,32,33)/t18-/m0/s1
• InChIKey: OTPURFOVVRMZQE-SFHVURJKSA-N
• XLogP: 5.39
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118163592) is [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-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)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is Cc1ccc(S(=O)(=O)N2C[C@H](CC(C)(C)C=O)Oc3ccc(N(C(=O)O)C(C)(C)C(F)(F)F)cc32)cc1.

What is the InChIKey of [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is OTPURFOVVRMZQE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29F3N2O6S/c1-16-6-9-19(10-7-16)37(34,35)29-14-18(13-23(2,3)15-31)36-21-11-8-17(12-20(21)29)30(22(32)33)24(4,5)25(26,27)28/h6-12,15,18H,13-14H2,1-5H3,(H,32,33)/t18-/m0/s1.

What are the key properties of [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 542.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118163592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).