4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride

C17H18Cl2N4O2S2 — CID 17338191

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
SMILESCl.O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H17ClN4O2S2.ClH/c18-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)26(23,24)16-3-1-2-15-17(16)20-25-19-15;/h1-7H,8-12H2;1H
InChIKeyGFTPGLUBUNBRAR-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.27
Rot. Bonds4

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

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride (PubChem CID 17338191) has the molecular formula C17H18Cl2N4O2S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
PubChem CID17338191
Molecular FormulaC17H18Cl2N4O2S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
SMILESCl.O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H17ClN4O2S2.ClH/c18-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)26(23,24)16-3-1-2-15-17(16)20-25-19-15;/h1-7H,8-12H2;1H
InChIKeyGFTPGLUBUNBRAR-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22207937
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 22109627
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
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
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 55355761
N-(1-benzylpiperidin-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide;hydrochloride
CID 46823308
2-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazole
CID 55766348
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23939797
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 20862264
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride (CID 17338191) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride is Cl.O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
The InChIKey is GFTPGLUBUNBRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2.ClH/c18-14-6-4-13(5-7-14)12-21-8-10-22(11-9-21)26(23,24)16-3-1-2-15-17(16)20-25-19-15;/h1-7H,8-12H2;1H.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride has a molecular weight of 445.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride is sourced from PubChem (CID 17338191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).