tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H35N3O6S — CID 159716877

About tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 159716877) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 159716877
• Molecular Formula: C25H35N3O6S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.22
• IUPAC Name: tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCCn1nc(C)cc1S(=O)(=O)N1C[C@H](CCC(C)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C25H35N3O6S/c1-7-12-27-23(13-17(2)26-27)35(31,32)28-16-20(10-8-18(3)29)33-22-11-9-19(14-21(22)28)15-24(30)34-25(4,5)6/h9,11,13-14,20H,7-8,10,12,15-16H2,1-6H3/t20-/m0/s1
• InChIKey: MZNSWCLARKTQQL-FQEVSTJZSA-N
• XLogP: 3.81
• TPSA: 107.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 159716877) is tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCCn1nc(C)cc1S(=O)(=O)N1C[C@H](CCC(C)=O)Oc2ccc(CC(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is MZNSWCLARKTQQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-7-12-27-23(13-17(2)26-27)35(31,32)28-16-20(10-8-18(3)29)33-22-11-9-19(14-21(22)28)15-24(30)34-25(4,5)6/h9,11,13-14,20H,7-8,10,12,15-16H2,1-6H3/t20-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 505.64 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 159716877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).