5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide

C17H20N6O5S3 — CID 34403892

IUPAC5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n(C)c1
InChIInChI=1S/C17H20N6O5S3/c1-18-30(25,26)12-10-14(21(2)11-12)17(24)22-6-8-23(9-7-22)31(27,28)15-5-3-4-13-16(15)20-29-19-13/h3-5,10-11,18H,6-9H2,1-2H3
InChIKeyOUJSGXHOHNIQCU-UHFFFAOYSA-N
MW484.59 g/mol
LogP0.08
Rot. Bonds5

About 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide

5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide (PubChem CID 34403892) has the molecular formula C17H20N6O5S3 and a molecular weight of 484.59 g/mol. Its IUPAC name is 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide
PubChem CID34403892
Molecular FormulaC17H20N6O5S3
Molecular Weight484.59 g/mol
Exact Mass484.07
IUPAC Name5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n(C)c1
InChIInChI=1S/C17H20N6O5S3/c1-18-30(25,26)12-10-14(21(2)11-12)17(24)22-6-8-23(9-7-22)31(27,28)15-5-3-4-13-16(15)20-29-19-13/h3-5,10-11,18H,6-9H2,1-2H3
InChIKeyOUJSGXHOHNIQCU-UHFFFAOYSA-N
XLogP0.08
TPSA134.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42570707
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone
CID 55413387
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
N,1-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]pyrrole-3-sulfonamide
CID 55815802
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 46673972
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 29128175
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
CID 34650532
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide?
The IUPAC name of 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide (CID 34403892) is 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide is CNS(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n(C)c1.
What is the InChIKey of 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide?
The InChIKey is OUJSGXHOHNIQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O5S3/c1-18-30(25,26)12-10-14(21(2)11-12)17(24)22-6-8-23(9-7-22)31(27,28)15-5-3-4-13-16(15)20-29-19-13/h3-5,10-11,18H,6-9H2,1-2H3.
What are the key properties of 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide?
5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide has a molecular weight of 484.59 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 34403892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).