1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H13N3O4S2 — CID 63145484

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C12H13N3O4S2/c1-12(11(16)17)5-6-15(7-12)21(18,19)9-4-2-3-8-10(9)14-20-13-8/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyODXFTQBKAFEPFT-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.18
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63145484) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63145484
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C12H13N3O4S2/c1-12(11(16)17)5-6-15(7-12)21(18,19)9-4-2-3-8-10(9)14-20-13-8/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyODXFTQBKAFEPFT-UHFFFAOYSA-N
XLogP1.18
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63149607
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-phenylpiperidine-4-carbonitrile
CID 5012397
(3S)-1-(3-chloro-2-cyanophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 129467290
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
CID 24559893
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 154831444
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 4076822

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63145484) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ODXFTQBKAFEPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-12(11(16)17)5-6-15(7-12)21(18,19)9-4-2-3-8-10(9)14-20-13-8/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).