(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H29F5N6O8S2 — CID 118187392

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187392) has the molecular formula C22H29F5N6O8S2 and a molecular weight of 664.63 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)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-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187392
• Molecular Formula: C22H29F5N6O8S2
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.14
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CNS(=O)(=O)NC)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCC(F)F)n1
• InChI: InChI=1S/C22H29F5N6O8S2/c1-5-32-11-17(19(31-32)39-12-18(23)24)42(35,36)33-10-14(9-29-43(37,38)28-4)40-16-7-6-13(8-15(16)33)30-20(34)41-21(2,3)22(25,26)27/h6-8,11,14,18,28-29H,5,9-10,12H2,1-4H3,(H,30,34)/t14-/m0/s1
• InChIKey: BYPJTBCMUGLLAX-AWEZNQCLSA-N
• XLogP: 2.45
• TPSA: 170.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)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-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187392) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)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-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)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-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CNS(=O)(=O)NC)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OCC(F)F)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is BYPJTBCMUGLLAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29F5N6O8S2/c1-5-32-11-17(19(31-32)39-12-18(23)24)42(35,36)33-10-14(9-29-43(37,38)28-4)40-16-7-6-13(8-15(16)33)30-20(34)41-21(2,3)22(25,26)27/h6-8,11,14,18,28-29H,5,9-10,12H2,1-4H3,(H,30,34)/t14-/m0/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 664.63 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 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-[(2S)-4-[3-(2,2-difluoroethoxy)-1-ethylpyrazol-4-yl]sulfonyl-2-[(methylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).