(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate

C11H10N3O4S2- — CID 6921969

IUPAC(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H11N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8H,2,4,6H2,(H,15,16)/p-1/t8-/m1/s1
InChIKeyZCYFHIOHNFQBFX-MRVPVSSYSA-M
MW312.35 g/mol
LogP-0.41
Rot. Bonds3

About (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 6921969) has the molecular formula C11H10N3O4S2- and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID6921969
Molecular FormulaC11H10N3O4S2-
Molecular Weight312.35 g/mol
Exact Mass312.01
IUPAC Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C11H11N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8H,2,4,6H2,(H,15,16)/p-1/t8-/m1/s1
InChIKeyZCYFHIOHNFQBFX-MRVPVSSYSA-M
XLogP-0.41
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 6622457
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665162
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 92665070
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 20862264
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 20862304

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate (CID 6921969) is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate is O=C([O-])[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZCYFHIOHNFQBFX-MRVPVSSYSA-M. The full InChI is InChI=1S/C11H11N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8H,2,4,6H2,(H,15,16)/p-1/t8-/m1/s1.
What are the key properties of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate?
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 6921969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).