4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride

C17H19ClN4O2S2 — CID 46820996

IUPAC4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2cccc3nsnc23)C(c2ccccc2)C1.Cl
InChIInChI=1S/C17H18N4O2S2.ClH/c1-20-10-11-21(15(12-20)13-6-3-2-4-7-13)25(22,23)16-9-5-8-14-17(16)19-24-18-14;/h2-9,15H,10-12H2,1H3;1H
InChIKeyJREMQQSXESLUCE-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.79
Rot. Bonds3

About 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride

4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride (PubChem CID 46820996) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride.

Molecular Properties

Compound Name4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride
PubChem CID46820996
Molecular FormulaC17H19ClN4O2S2
Molecular Weight410.95 g/mol
Exact Mass410.06
IUPAC Name4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride
SMILESCN1CCN(S(=O)(=O)c2cccc3nsnc23)C(c2ccccc2)C1.Cl
InChIInChI=1S/C17H18N4O2S2.ClH/c1-20-10-11-21(15(12-20)13-6-3-2-4-7-13)25(22,23)16-9-5-8-14-17(16)19-24-18-14;/h2-9,15H,10-12H2,1H3;1H
InChIKeyJREMQQSXESLUCE-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
The IUPAC name of 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride (CID 46820996) is 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride.
What is the SMILES notation for 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
The canonical SMILES for 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride is CN1CCN(S(=O)(=O)c2cccc3nsnc23)C(c2ccccc2)C1.Cl.
What is the InChIKey of 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
The InChIKey is JREMQQSXESLUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2.ClH/c1-20-10-11-21(15(12-20)13-6-3-2-4-7-13)25(22,23)16-9-5-8-14-17(16)19-24-18-14;/h2-9,15H,10-12H2,1H3;1H.
What are the key properties of 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride?
4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-phenylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole;hydrochloride is sourced from PubChem (CID 46820996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).