1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid

C19H19N3O4S — CID 167799336

IUPAC1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(CC2=NS(=O)(=O)c3ccccc3N2)C1
InChIInChI=1S/C19H19N3O4S/c23-18(24)19(14-6-2-1-3-7-14)10-11-22(13-19)12-17-20-15-8-4-5-9-16(15)27(25,26)21-17/h1-9H,10-13H2,(H,20,21)(H,23,24)
InChIKeyMNXUYPBFUTVXEZ-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.93
Rot. Bonds4

About 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid

1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167799336) has the molecular formula C19H19N3O4S and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
PubChem CID167799336
Molecular FormulaC19H19N3O4S
Molecular Weight385.44 g/mol
Exact Mass385.11
IUPAC Name1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(CC2=NS(=O)(=O)c3ccccc3N2)C1
InChIInChI=1S/C19H19N3O4S/c23-18(24)19(14-6-2-1-3-7-14)10-11-22(13-19)12-17-20-15-8-4-5-9-16(15)27(25,26)21-17/h1-9H,10-13H2,(H,20,21)(H,23,24)
InChIKeyMNXUYPBFUTVXEZ-UHFFFAOYSA-N
XLogP1.93
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid (CID 167799336) is 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(CC2=NS(=O)(=O)c3ccccc3N2)C1.
What is the InChIKey of 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is MNXUYPBFUTVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c23-18(24)19(14-6-2-1-3-7-14)10-11-22(13-19)12-17-20-15-8-4-5-9-16(15)27(25,26)21-17/h1-9H,10-13H2,(H,20,21)(H,23,24).
What are the key properties of 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid?
1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167799336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).