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

C25H28F3N2O6S- — CID 151386962

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

N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 151386962) has the molecular formula C25H28F3N2O6S- and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
• PubChem CID: 151386962
• Molecular Formula: C25H28F3N2O6S-
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
• 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)/p-1/t18-/m0/s1
• InChIKey: OTPURFOVVRMZQE-SFHVURJKSA-M
• XLogP: 4.06
• TPSA: 107.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 151386962) is N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

What is the SMILES notation for N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?

The canonical SMILES for N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate 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 N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?

The InChIKey is OTPURFOVVRMZQE-SFHVURJKSA-M. 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)/p-1/t18-/m0/s1.

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

N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 541.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(2,2-dimethyl-3-oxopropyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 151386962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).