tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C25H25N3O8S — CID 161275636

IUPACtert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C#N)c1)C[C@H](CN1C(=O)COC1=O)O2
InChIInChI=1S/C25H25N3O8S/c1-25(2,3)36-23(30)11-16-7-8-21-20(10-16)28(37(32,33)19-6-4-5-17(9-19)12-26)14-18(35-21)13-27-22(29)15-34-24(27)31/h4-10,18H,11,13-15H2,1-3H3/t18-/m0/s1
InChIKeyVEKFCWQVXNVOIA-SFHVURJKSA-N
MW527.56 g/mol
LogP2.38
Rot. Bonds6

About tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 161275636) has the molecular formula C25H25N3O8S and a molecular weight of 527.56 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID161275636
Molecular FormulaC25H25N3O8S
Molecular Weight527.56 g/mol
Exact Mass527.14
IUPAC Nametert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C#N)c1)C[C@H](CN1C(=O)COC1=O)O2
InChIInChI=1S/C25H25N3O8S/c1-25(2,3)36-23(30)11-16-7-8-21-20(10-16)28(37(32,33)19-6-4-5-17(9-19)12-26)14-18(35-21)13-27-22(29)15-34-24(27)31/h4-10,18H,11,13-15H2,1-3H3/t18-/m0/s1
InChIKeyVEKFCWQVXNVOIA-SFHVURJKSA-N
XLogP2.38
TPSA143.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 161275636) is tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CC(C)(C)OC(=O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C#N)c1)C[C@H](CN1C(=O)COC1=O)O2.
What is the InChIKey of tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is VEKFCWQVXNVOIA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N3O8S/c1-25(2,3)36-23(30)11-16-7-8-21-20(10-16)28(37(32,33)19-6-4-5-17(9-19)12-26)14-18(35-21)13-27-22(29)15-34-24(27)31/h4-10,18H,11,13-15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 527.56 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-4-(3-cyanophenyl)sulfonyl-2-[(2,4-dioxo-1,3-oxazolidin-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 161275636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).