(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C23H30F3N5O8S2 — CID 122616211

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122616211) has the molecular formula C23H30F3N5O8S2 and a molecular weight of 625.65 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-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-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122616211
• Molecular Formula: C23H30F3N5O8S2
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2CC(CNS(=O)(=O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OC)n1
• InChI: InChI=1S/C23H30F3N5O8S2/c1-5-30-13-19(20(29-30)37-4)41(35,36)31-12-15(11-27-40(33,34)16-7-8-16)38-18-9-6-14(10-17(18)31)28-21(32)39-22(2,3)23(24,25)26/h6,9-10,13,15-16,27H,5,7-8,11-12H2,1-4H3,(H,28,32)
• InChIKey: JTYWSVJXUOZGBA-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 158.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-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-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122616211) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-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-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-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-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2CC(CNS(=O)(=O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(OC)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is JTYWSVJXUOZGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O8S2/c1-5-30-13-19(20(29-30)37-4)41(35,36)31-12-15(11-27-40(33,34)16-7-8-16)38-18-9-6-14(10-17(18)31)28-21(32)39-22(2,3)23(24,25)26/h6,9-10,13,15-16,27H,5,7-8,11-12H2,1-4H3,(H,28,32).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 625.65 g/mol, XLogP of 2.84, 10 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-[(cyclopropylsulfonylamino)methyl]-4-(1-ethyl-3-methoxypyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122616211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).