(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C27H35ClF3N5O8S2 — CID 123993117

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 123993117) has the molecular formula C27H35ClF3N5O8S2 and a molecular weight of 714.18 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 123993117
• Molecular Formula: C27H35ClF3N5O8S2
• Molecular Weight: 714.18 g/mol
• Exact Mass: 713.16
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2CC(C=CC(C)C(=O)NS(=O)(=O)C(C)(C)C)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C27H35ClF3N5O8S2/c1-8-35-15-21(22(28)33-35)45(39,40)36-14-18(11-9-16(2)23(37)34-46(41,42)25(3,4)5)43-20-12-10-17(13-19(20)36)32-24(38)44-26(6,7)27(29,30)31/h9-13,15-16,18H,8,14H2,1-7H3,(H,32,38)(H,34,37)
• InChIKey: HUUKKDQBCDVUEN-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 166.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.18
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 123993117) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)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-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2CC(C=CC(C)C(=O)NS(=O)(=O)C(C)(C)C)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is HUUKKDQBCDVUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF3N5O8S2/c1-8-35-15-21(22(28)33-35)45(39,40)36-14-18(11-9-16(2)23(37)34-46(41,42)25(3,4)5)43-20-12-10-17(13-19(20)36)32-24(38)44-26(6,7)27(29,30)31/h9-13,15-16,18H,8,14H2,1-7H3,(H,32,38)(H,34,37).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 714.18 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[4-(tert-butylsulfonylamino)-3-methyl-4-oxobut-1-enyl]-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 123993117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).