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

C19H20N4O5S2 — CID 42570707

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC
InChIInChI=1S/C19H20N4O5S2/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
InChIKeyIOVGQJLNTPJIHS-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.86
Rot. Bonds5

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

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 42570707) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID42570707
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC
InChIInChI=1S/C19H20N4O5S2/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
InChIKeyIOVGQJLNTPJIHS-UHFFFAOYSA-N
XLogP1.86
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42569055
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27563167
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(4-chloro-1H-pyrrol-2-yl)methanone
CID 55413387
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 27563113
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43010675
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46802245
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20853465
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

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 42570707) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1OC.
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is IOVGQJLNTPJIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/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-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 448.53 g/mol, XLogP of 1.86, 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-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 42570707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).