[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C19H17ClN4O6S — CID 42582689

IUPAC[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1
InChIInChI=1S/C19H17ClN4O6S/c20-12-5-6-16(18-17(12)21-30-22-18)31(26,27)24-9-7-23(8-10-24)19(25)15-11-28-13-3-1-2-4-14(13)29-15/h1-6,15H,7-11H2/t15-/m1/s1
InChIKeyARWJZBZKLZPROH-OAHLLOKOSA-N
MW464.89 g/mol
LogP1.55
Rot. Bonds3

About [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 42582689) has the molecular formula C19H17ClN4O6S and a molecular weight of 464.89 g/mol. Its IUPAC name is [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID42582689
Molecular FormulaC19H17ClN4O6S
Molecular Weight464.89 g/mol
Exact Mass464.06
IUPAC Name[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1
InChIInChI=1S/C19H17ClN4O6S/c20-12-5-6-16(18-17(12)21-30-22-18)31(26,27)24-9-7-23(8-10-24)19(25)15-11-28-13-3-1-2-4-14(13)29-15/h1-6,15H,7-11H2/t15-/m1/s1
InChIKeyARWJZBZKLZPROH-OAHLLOKOSA-N
XLogP1.55
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone with MolForge

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Related Compounds

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
CID 129417279
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 18270387
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40988383

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 42582689) is [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is O=C([C@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1.
What is the InChIKey of [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is ARWJZBZKLZPROH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17ClN4O6S/c20-12-5-6-16(18-17(12)21-30-22-18)31(26,27)24-9-7-23(8-10-24)19(25)15-11-28-13-3-1-2-4-14(13)29-15/h1-6,15H,7-11H2/t15-/m1/s1.
What are the key properties of [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 464.89 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 42582689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).