2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide

C22H27N5O3S2 — CID 55355761

IUPAC2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIInChI=1S/C22H27N5O3S2/c1-3-17-7-9-18(10-8-17)16(2)23-21(28)15-26-11-13-27(14-12-26)32(29,30)20-6-4-5-19-22(20)25-31-24-19/h4-10,16H,3,11-15H2,1-2H3,(H,23,28)
InChIKeyYAMBSSWUPDLPEU-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide

2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide (PubChem CID 55355761) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
PubChem CID55355761
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1
InChIInChI=1S/C22H27N5O3S2/c1-3-17-7-9-18(10-8-17)16(2)23-21(28)15-26-11-13-27(14-12-26)32(29,30)20-6-4-5-19-22(20)25-31-24-19/h4-10,16H,3,11-15H2,1-2H3,(H,23,28)
InChIKeyYAMBSSWUPDLPEU-UHFFFAOYSA-N
XLogP2.44
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-2-[4-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 86923605
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353743
N-[1-(4-bromophenyl)ethyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 55353744
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55411010
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 46801206
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46630431
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
N-[1-(4-ethylphenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 18086328
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8530025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide (CID 55355761) is 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide is CCc1ccc(C(C)NC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is YAMBSSWUPDLPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-3-17-7-9-18(10-8-17)16(2)23-21(28)15-26-11-13-27(14-12-26)32(29,30)20-6-4-5-19-22(20)25-31-24-19/h4-10,16H,3,11-15H2,1-2H3,(H,23,28).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 473.62 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 55355761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).