2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H19ClN4O3S2 — CID 2080370

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19ClN4O3S2/c20-14-5-7-15(8-6-14)29(26,27)24-11-9-23(10-12-24)18(25)13-28-19-21-16-3-1-2-4-17(16)22-19/h1-8H,9-13H2,(H,21,22)
InChIKeyHRYWZYLFBFAFPD-UHFFFAOYSA-N
MW450.97 g/mol
LogP2.84
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2080370) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2080370
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19ClN4O3S2/c20-14-5-7-15(8-6-14)29(26,27)24-11-9-23(10-12-24)18(25)13-28-19-21-16-3-1-2-4-17(16)22-19/h1-8H,9-13H2,(H,21,22)
InChIKeyHRYWZYLFBFAFPD-UHFFFAOYSA-N
XLogP2.84
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(4-chlorophenyl)-
CID 218692
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5138165
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 752452
2-[1-(Benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 992147
2-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-1-methylbenzimidazole
CID 1462197
N-[2-(5-{[(4-chlorophenyl)sulfonyl]amino}-1-methyl-1H-benzimidazol-2-yl)ethyl]acetamide
CID 1512083
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2376425
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2405565
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[[1-(2-methylpropyl)-2-benzimidazolyl]thio]ethanone
CID 2998354
1-morpholin-4-yl-2-[(6-morpholin-4-ylsulfonyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2999067
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3691415
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}acetamide
CID 4014354

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 2080370) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is HRYWZYLFBFAFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c20-14-5-7-15(8-6-14)29(26,27)24-11-9-23(10-12-24)18(25)13-28-19-21-16-3-1-2-4-17(16)22-19/h1-8H,9-13H2,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 450.97 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2080370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).