2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C20H21ClN4O3S2 — CID 2508425

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C20H21ClN4O3S2/c1-14-2-5-16(6-3-14)30(27,28)25-10-8-24(9-11-25)19(26)13-29-20-22-17-7-4-15(21)12-18(17)23-20/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyFPWKEIMDVOBYNB-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.15
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2508425) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2508425
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccc(Cl)cc4[nH]3)CC2)cc1
InChIInChI=1S/C20H21ClN4O3S2/c1-14-2-5-16(6-3-14)30(27,28)25-10-8-24(9-11-25)19(26)13-29-20-22-17-7-4-15(21)12-18(17)23-20/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyFPWKEIMDVOBYNB-UHFFFAOYSA-N
XLogP3.15
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34122078
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34121992
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 863936
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 17340834
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567642
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 55532814
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 25330706
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2508425) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccc(Cl)cc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is FPWKEIMDVOBYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-14-2-5-16(6-3-14)30(27,28)25-10-8-24(9-11-25)19(26)13-29-20-22-17-7-4-15(21)12-18(17)23-20/h2-7,12H,8-11,13H2,1H3,(H,22,23).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 465.00 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2508425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).