7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C18H18N6O2S3 — CID 2236395

IUPAC7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4[nH]3)c3nsnc23)CC1
InChIInChI=1S/C18H18N6O2S3/c1-23-8-10-24(11-9-23)29(25,26)15-7-6-14(16-17(15)22-28-21-16)27-18-19-12-4-2-3-5-13(12)20-18/h2-7H,8-11H2,1H3,(H,19,20)
InChIKeyXNNCFDKSQXXZQH-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.65
Rot. Bonds4

About 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 2236395) has the molecular formula C18H18N6O2S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID2236395
Molecular FormulaC18H18N6O2S3
Molecular Weight446.58 g/mol
Exact Mass446.07
IUPAC Name7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESCN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4[nH]3)c3nsnc23)CC1
InChIInChI=1S/C18H18N6O2S3/c1-23-8-10-24(11-9-23)29(25,26)15-7-6-14(16-17(15)22-28-21-16)27-18-19-12-4-2-3-5-13(12)20-18/h2-7H,8-11H2,1H3,(H,19,20)
InChIKeyXNNCFDKSQXXZQH-UHFFFAOYSA-N
XLogP2.65
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 2236395) is 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is CN1CCN(S(=O)(=O)c2ccc(Sc3nc4ccccc4[nH]3)c3nsnc23)CC1.
What is the InChIKey of 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is XNNCFDKSQXXZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S3/c1-23-8-10-24(11-9-23)29(25,26)15-7-6-14(16-17(15)22-28-21-16)27-18-19-12-4-2-3-5-13(12)20-18/h2-7H,8-11H2,1H3,(H,19,20).
What are the key properties of 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 446.58 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 2236395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).