tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C26H35N3O9S — CID 157455930

About tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 157455930) has the molecular formula C26H35N3O9S and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 157455930
• Molecular Formula: C26H35N3O9S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.21
• IUPAC Name: tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CCC(C)=O)Oc3ccc(CC(=O)OC(C)(C)C)cc32)c(OCC(=O)OC)n1
• InChI: InChI=1S/C26H35N3O9S/c1-7-28-15-22(25(27-28)36-16-24(32)35-6)39(33,34)29-14-19(10-8-17(2)30)37-21-11-9-18(12-20(21)29)13-23(31)38-26(3,4)5/h9,11-12,15,19H,7-8,10,13-14,16H2,1-6H3/t19-/m0/s1
• InChIKey: BTIWXFSOTIBSRW-IBGZPJMESA-N
• XLogP: 2.66
• TPSA: 143.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 157455930) is tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-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-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCn1cc(S(=O)(=O)N2C[C@H](CCC(C)=O)Oc3ccc(CC(=O)OC(C)(C)C)cc32)c(OCC(=O)OC)n1.

What is the InChIKey of tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is BTIWXFSOTIBSRW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O9S/c1-7-28-15-22(25(27-28)36-16-24(32)35-6)39(33,34)29-14-19(10-8-17(2)30)37-21-11-9-18(12-20(21)29)13-23(31)38-26(3,4)5/h9,11-12,15,19H,7-8,10,13-14,16H2,1-6H3/t19-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 565.65 g/mol, XLogP of 2.66, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-4-[1-ethyl-3-(2-methoxy-2-oxoethoxy)pyrazol-4-yl]sulfonyl-2-(3-oxobutyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 157455930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).