[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H23ClN6O7S — CID 137092393

About [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 137092393) has the molecular formula C20H23ClN6O7S and a molecular weight of 526.96 g/mol. Its IUPAC name is [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 137092393
• Molecular Formula: C20H23ClN6O7S
• Molecular Weight: 526.96 g/mol
• Exact Mass: 526.10
• IUPAC Name: [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CCn1cc(S(=O)(=O)N2CC(CC(C)(C)c3noc(=O)[nH]3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1
• InChI: InChI=1S/C20H23ClN6O7S/c1-4-26-10-15(16(21)24-26)35(31,32)27-9-12(8-20(2,3)17-23-19(30)34-25-17)33-14-6-5-11(7-13(14)27)22-18(28)29/h5-7,10,12,22H,4,8-9H2,1-3H3,(H,28,29)(H,23,25,30)
• InChIKey: AVMXGOTVSWXSOE-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 172.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.96
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 137092393) is [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CCn1cc(S(=O)(=O)N2CC(CC(C)(C)c3noc(=O)[nH]3)Oc3ccc(NC(=O)O)cc32)c(Cl)n1.

What is the InChIKey of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is AVMXGOTVSWXSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O7S/c1-4-26-10-15(16(21)24-26)35(31,32)27-9-12(8-20(2,3)17-23-19(30)34-25-17)33-14-6-5-11(7-13(14)27)22-18(28)29/h5-7,10,12,22H,4,8-9H2,1-3H3,(H,28,29)(H,23,25,30).

What are the key properties of [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 526.96 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2-[2-methyl-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)propyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 137092393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).