2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C21H23N5O5S2 — CID 26868226

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc21
InChIInChI=1S/C21H23N5O5S2/c1-2-25-19-9-4-3-8-18(19)22-21(25)32-15-20(27)23-10-12-24(13-11-23)33(30,31)17-7-5-6-16(14-17)26(28)29/h3-9,14H,2,10-13,15H2,1H3
InChIKeyWYJDFNUXBLVFMK-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.59
Rot. Bonds7

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 26868226) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID26868226
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc21
InChIInChI=1S/C21H23N5O5S2/c1-2-25-19-9-4-3-8-18(19)22-21(25)32-15-20(27)23-10-12-24(13-11-23)33(30,31)17-7-5-6-16(14-17)26(28)29/h3-9,14H,2,10-13,15H2,1H3
InChIKeyWYJDFNUXBLVFMK-UHFFFAOYSA-N
XLogP2.59
TPSA118.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55399983
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 30096126
2-[1-(3-methylbutyl)benzimidazol-2-yl]sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 33032009
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 26868226) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is WYJDFNUXBLVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-2-25-19-9-4-3-8-18(19)22-21(25)32-15-20(27)23-10-12-24(13-11-23)33(30,31)17-7-5-6-16(14-17)26(28)29/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 489.58 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26868226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).