[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone

C22H25N5O3S2 — CID 20862264

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N5O3S2/c28-22(26-14-12-25(13-15-26)16-17-6-2-1-3-7-17)19-9-5-11-27(19)32(29,30)20-10-4-8-18-21(20)24-31-23-18/h1-4,6-8,10,19H,5,9,11-16H2
InChIKeyNOJJYNHCBDXZRJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.19
Rot. Bonds5

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 20862264) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
PubChem CID20862264
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N5O3S2/c28-22(26-14-12-25(13-15-26)16-17-6-2-1-3-7-17)19-9-5-11-27(19)32(29,30)20-10-4-8-18-21(20)24-31-23-18/h1-4,6-8,10,19H,5,9,11-16H2
InChIKeyNOJJYNHCBDXZRJ-UHFFFAOYSA-N
XLogP2.19
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 6622457
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2-carboxamide
CID 95042313
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]methanone
CID 2320040
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(2R)-1-(furan-2-carbonyl)pyrrolidin-2-yl]methanone
CID 94067915
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
N-(1-benzylpiperidin-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide;hydrochloride
CID 46823308

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone (CID 20862264) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone is O=C(C1CCCN1S(=O)(=O)c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is NOJJYNHCBDXZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c28-22(26-14-12-25(13-15-26)16-17-6-2-1-3-7-17)19-9-5-11-27(19)32(29,30)20-10-4-8-18-21(20)24-31-23-18/h1-4,6-8,10,19H,5,9,11-16H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 471.61 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 20862264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).