[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone

C21H18N4O4S2 — CID 34650532

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
SMILESO=C(c1occc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C21H18N4O4S2/c26-21(20-16(9-14-29-20)15-5-2-1-3-6-15)24-10-12-25(13-11-24)31(27,28)18-8-4-7-17-19(18)23-30-22-17/h1-9,14H,10-13H2
InChIKeyVKJLIDGFPFHKCX-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.10
Rot. Bonds4

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

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone (PubChem CID 34650532) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
PubChem CID34650532
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone
SMILESO=C(c1occc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C21H18N4O4S2/c26-21(20-16(9-14-29-20)15-5-2-1-3-6-15)24-10-12-25(13-11-24)31(27,28)18-8-4-7-17-19(18)23-30-22-17/h1-9,14H,10-13H2
InChIKeyVKJLIDGFPFHKCX-UHFFFAOYSA-N
XLogP3.10
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
[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
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
[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]-morpholin-2-ylmethanone
CID 119686787
[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)piperidin-4-yl]-phenylmethanone
CID 55488622
N,N-diethyl-4-(3-phenylfuran-2-carbonyl)piperazine-1-sulfonamide
CID 29285075
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
N-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazine-1-carbonyl]phenyl]-N-methylcyclopropanecarboxamide
CID 55792264
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone (CID 34650532) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone is O=C(c1occc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone?
The InChIKey is VKJLIDGFPFHKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c26-21(20-16(9-14-29-20)15-5-2-1-3-6-15)24-10-12-25(13-11-24)31(27,28)18-8-4-7-17-19(18)23-30-22-17/h1-9,14H,10-13H2.
What are the key properties of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone has a molecular weight of 454.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-phenylfuran-2-yl)methanone is sourced from PubChem (CID 34650532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).