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

C20H19ClF6N4O6S — CID 118187126

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187126) has the molecular formula C20H19ClF6N4O6S and a molecular weight of 592.90 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187126
• Molecular Formula: C20H19ClF6N4O6S
• Molecular Weight: 592.90 g/mol
• Exact Mass: 592.06
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2CC(C(=O)C(F)(F)F)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(Cl)n1
• InChI: InChI=1S/C20H19ClF6N4O6S/c1-4-30-9-14(16(21)29-30)38(34,35)31-8-13(15(32)19(22,23)24)36-12-6-5-10(7-11(12)31)28-17(33)37-18(2,3)20(25,26)27/h5-7,9,13H,4,8H2,1-3H3,(H,28,33)
• InChIKey: BHCJBWDRSDKDKZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187126) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-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-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2CC(C(=O)C(F)(F)F)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-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is BHCJBWDRSDKDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF6N4O6S/c1-4-30-9-14(16(21)29-30)38(34,35)31-8-13(15(32)19(22,23)24)36-12-6-5-10(7-11(12)31)28-17(33)37-18(2,3)20(25,26)27/h5-7,9,13H,4,8H2,1-3H3,(H,28,33).

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 592.90 g/mol, XLogP of 4.53, 6 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-[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).