[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone

C15H14ClN5O3S2 — CID 55413387

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C15H14ClN5O3S2/c16-10-8-12(17-9-10)15(22)20-4-6-21(7-5-20)26(23,24)13-3-1-2-11-14(13)19-25-18-11/h1-3,8-9,17H,4-7H2
InChIKeySOSIJNRMVQEKDT-UHFFFAOYSA-N
MW411.90 g/mol
LogP1.82
Rot. Bonds3

About [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone (PubChem CID 55413387) has the molecular formula C15H14ClN5O3S2 and a molecular weight of 411.90 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone
PubChem CID55413387
Molecular FormulaC15H14ClN5O3S2
Molecular Weight411.90 g/mol
Exact Mass411.02
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone
SMILESO=C(c1cc(Cl)c[nH]1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C15H14ClN5O3S2/c16-10-8-12(17-9-10)15(22)20-4-6-21(7-5-20)26(23,24)13-3-1-2-11-14(13)19-25-18-11/h1-3,8-9,17H,4-7H2
InChIKeySOSIJNRMVQEKDT-UHFFFAOYSA-N
XLogP1.82
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-(3-phenylfuran-2-yl)methanone
CID 34650532
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
5-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]-N,1-dimethylpyrrole-3-sulfonamide
CID 34403892
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
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]-morpholin-2-ylmethanone
CID 119686787
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
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Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone (CID 55413387) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone is O=C(c1cc(Cl)c[nH]1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone?
The InChIKey is SOSIJNRMVQEKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3S2/c16-10-8-12(17-9-10)15(22)20-4-6-21(7-5-20)26(23,24)13-3-1-2-11-14(13)19-25-18-11/h1-3,8-9,17H,4-7H2.
What are the key properties of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone has a molecular weight of 411.90 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 55413387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).