(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H24F4N4O7S3 — CID 122616151

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122616151) has the molecular formula C24H24F4N4O7S3 and a molecular weight of 652.67 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122616151
• Molecular Formula: C24H24F4N4O7S3
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.07
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cc1ncc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)s1
• InChI: InChI=1S/C24H24F4N4O7S3/c1-14-29-12-21(40-14)41(34,35)30-11-17-13-32(42(36,37)18-7-4-15(25)5-8-18)19-10-16(6-9-20(19)38-17)31-22(33)39-23(2,3)24(26,27)28/h4-10,12,17,30H,11,13H2,1-3H3,(H,31,33)
• InChIKey: HWUOEKCGLRAKBR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122616151) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]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-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1ncc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)s1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is HWUOEKCGLRAKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O7S3/c1-14-29-12-21(40-14)41(34,35)30-11-17-13-32(42(36,37)18-7-4-15(25)5-8-18)19-10-16(6-9-20(19)38-17)31-22(33)39-23(2,3)24(26,27)28/h4-10,12,17,30H,11,13H2,1-3H3,(H,31,33).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 652.67 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(4-fluorophenyl)sulfonyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122616151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).