4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C20H24N4O5S2 — CID 4276408

IUPAC4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c(OC)c1OC
InChIInChI=1S/C20H24N4O5S2/c1-27-16-8-7-14(19(28-2)20(16)29-3)13-23-9-11-24(12-10-23)31(25,26)17-6-4-5-15-18(17)22-30-21-15/h4-8H,9-13H2,1-3H3
InChIKeyXJGZZRQCPNFVIF-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.22
Rot. Bonds7

About 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 4276408) has the molecular formula C20H24N4O5S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID4276408
Molecular FormulaC20H24N4O5S2
Molecular Weight464.57 g/mol
Exact Mass464.12
IUPAC Name4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c(OC)c1OC
InChIInChI=1S/C20H24N4O5S2/c1-27-16-8-7-14(19(28-2)20(16)29-3)13-23-9-11-24(12-10-23)31(25,26)17-6-4-5-15-18(17)22-30-21-15/h4-8H,9-13H2,1-3H3
InChIKeyXJGZZRQCPNFVIF-UHFFFAOYSA-N
XLogP2.22
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22207937
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 42569077
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 42570707
6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 22109627
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23939797
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46802245
7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55355730
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 4276408) is 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is COc1ccc(CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c(OC)c1OC.
What is the InChIKey of 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is XJGZZRQCPNFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S2/c1-27-16-8-7-14(19(28-2)20(16)29-3)13-23-9-11-24(12-10-23)31(25,26)17-6-4-5-15-18(17)22-30-21-15/h4-8H,9-13H2,1-3H3.
What are the key properties of 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 464.57 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 4276408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).