tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C23H28ClFN2O7S2 — CID 159480022

About tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 159480022) has the molecular formula C23H28ClFN2O7S2 and a molecular weight of 563.07 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 159480022
• Molecular Formula: C23H28ClFN2O7S2
• Molecular Weight: 563.07 g/mol
• Exact Mass: 562.10
• IUPAC Name: tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CN(C[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1)S(C)(=O)=O
• InChI: InChI=1S/C23H28ClFN2O7S2/c1-23(2,3)34-22(28)11-15-6-9-21-20(10-15)27(14-16(33-21)13-26(4)35(5,29)30)36(31,32)17-7-8-19(25)18(24)12-17/h6-10,12,16H,11,13-14H2,1-5H3/t16-/m0/s1
• InChIKey: LWWRAMJNZHEQQF-INIZCTEOSA-N
• XLogP: 3.21
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.07
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 159480022) is tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CN(C[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(CC(=O)OC(C)(C)C)ccc2O1)S(C)(=O)=O.

What is the InChIKey of tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is LWWRAMJNZHEQQF-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClFN2O7S2/c1-23(2,3)34-22(28)11-15-6-9-21-20(10-15)27(14-16(33-21)13-26(4)35(5,29)30)36(31,32)17-7-8-19(25)18(24)12-17/h6-10,12,16H,11,13-14H2,1-5H3/t16-/m0/s1.

What are the key properties of tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 563.07 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[methyl(methylsulfonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 159480022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).