(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H27ClF3IN4O6S — CID 118191900

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118191900) has the molecular formula C24H27ClF3IN4O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-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-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118191900
• Molecular Formula: C24H27ClF3IN4O6S
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.03
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](C[C@H](C(=O)I)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C24H27ClF3IN4O6S/c1-4-32-12-19(20(25)31-32)40(36,37)33-11-15(10-16(21(29)34)13-5-6-13)38-18-8-7-14(9-17(18)33)30-22(35)39-23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H,30,35)/t15-,16-/m0/s1
• InChIKey: CMMGSSIFZYINCN-HOTGVXAUSA-N
• XLogP: 5.78
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-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-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118191900) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-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-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-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-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](C[C@H](C(=O)I)C3CC3)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-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is CMMGSSIFZYINCN-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H27ClF3IN4O6S/c1-4-32-12-19(20(25)31-32)40(36,37)33-11-15(10-16(21(29)34)13-5-6-13)38-18-8-7-14(9-17(18)33)30-22(35)39-23(2,3)24(26,27)28/h7-9,12-13,15-16H,4-6,10-11H2,1-3H3,(H,30,35)/t15-,16-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 718.92 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-1-ethylpyrazol-4-yl)sulfonyl-2-[(2S)-2-cyclopropyl-3-iodo-3-oxopropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118191900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).