4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C17H18N4O2S2 — CID 1035238

IUPAC4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H18N4O2S2/c22-25(23,16-8-4-7-15-17(16)19-24-18-15)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyXGHGBZRMVNHXSR-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.20
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 1035238) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID1035238
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC Name4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H18N4O2S2/c22-25(23,16-8-4-7-15-17(16)19-24-18-15)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyXGHGBZRMVNHXSR-UHFFFAOYSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 1035238) is 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is XGHGBZRMVNHXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c22-25(23,16-8-4-7-15-17(16)19-24-18-15)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 374.49 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 1035238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).