benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate

C19H18BrN3O4S — CID 90202096

IUPACbenzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C1=NS(=O)(=O)c2ccc(Br)cc2N1
InChIInChI=1S/C19H18BrN3O4S/c20-14-8-9-17-15(11-14)21-18(22-28(17,25)26)16-7-4-10-23(16)19(24)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyNHOIQIOJRIPDQW-INIZCTEOSA-N
MW464.34 g/mol
LogP3.76
Rot. Bonds3

About benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 90202096) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate
PubChem CID90202096
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Namebenzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1C1=NS(=O)(=O)c2ccc(Br)cc2N1
InChIInChI=1S/C19H18BrN3O4S/c20-14-8-9-17-15(11-14)21-18(22-28(17,25)26)16-7-4-10-23(16)19(24)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2,(H,21,22)/t16-/m0/s1
InChIKeyNHOIQIOJRIPDQW-INIZCTEOSA-N
XLogP3.76
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate (CID 90202096) is benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1C1=NS(=O)(=O)c2ccc(Br)cc2N1.
What is the InChIKey of benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is NHOIQIOJRIPDQW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c20-14-8-9-17-15(11-14)21-18(22-28(17,25)26)16-7-4-10-23(16)19(24)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16H,4,7,10,12H2,(H,21,22)/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 464.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(6-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90202096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).