5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C15H15ClN4O2S3 — CID 25238476

IUPAC5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1c(Cl)ccc2nsnc12)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H15ClN4O2S3/c16-12-3-4-13-14(18-24-17-13)15(12)25(21,22)20-7-5-19(6-8-20)10-11-2-1-9-23-11/h1-4,9H,5-8,10H2
InChIKeyHJIFNSGCXIUMRT-UHFFFAOYSA-N
MW414.97 g/mol
LogP2.91
Rot. Bonds4

About 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 25238476) has the molecular formula C15H15ClN4O2S3 and a molecular weight of 414.97 g/mol. Its IUPAC name is 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID25238476
Molecular FormulaC15H15ClN4O2S3
Molecular Weight414.97 g/mol
Exact Mass414.00
IUPAC Name5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1c(Cl)ccc2nsnc12)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H15ClN4O2S3/c16-12-3-4-13-14(18-24-17-13)15(12)25(21,22)20-7-5-19(6-8-20)10-11-2-1-9-23-11/h1-4,9H,5-8,10H2
InChIKeyHJIFNSGCXIUMRT-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 25238476) is 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1c(Cl)ccc2nsnc12)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is HJIFNSGCXIUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2S3/c16-12-3-4-13-14(18-24-17-13)15(12)25(21,22)20-7-5-19(6-8-20)10-11-2-1-9-23-11/h1-4,9H,5-8,10H2.
What are the key properties of 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 414.97 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 25238476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).