[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C19H20N4O6S — CID 42569055

IUPAC[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC
InChIInChI=1S/C19H20N4O6S/c1-27-15-7-6-13(12-16(15)28-2)19(24)22-8-10-23(11-9-22)30(25,26)17-5-3-4-14-18(17)21-29-20-14/h3-7,12H,8-11H2,1-2H3
InChIKeyGYGMWYWEGMFGMP-UHFFFAOYSA-N
MW432.46 g/mol
LogP1.39
Rot. Bonds5

About [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 42569055) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID42569055
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC
InChIInChI=1S/C19H20N4O6S/c1-27-15-7-6-13(12-16(15)28-2)19(24)22-8-10-23(11-9-22)30(25,26)17-5-3-4-14-18(17)21-29-20-14/h3-7,12H,8-11H2,1-2H3
InChIKeyGYGMWYWEGMFGMP-UHFFFAOYSA-N
XLogP1.39
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42570707
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27563167
1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 42581296
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 27563113
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 6619281
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
CID 22429380
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2052004

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 42569055) is [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC.
What is the InChIKey of [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is GYGMWYWEGMFGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c1-27-15-7-6-13(12-16(15)28-2)19(24)22-8-10-23(11-9-22)30(25,26)17-5-3-4-14-18(17)21-29-20-14/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 432.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 42569055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).