2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione

C20H19N3O4S — CID 70329737

IUPAC2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione
SMILESCc1nc2ccccc2n1CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O4S/c1-14-21-17-8-4-5-9-18(17)22(14)10-12-28(26,27)13-11-23-19(24)15-6-2-3-7-16(15)20(23)25/h2-9H,10-13H2,1H3
InChIKeyWJMIHGVZCRILOI-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione

2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione (PubChem CID 70329737) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione
PubChem CID70329737
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione
SMILESCc1nc2ccccc2n1CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19N3O4S/c1-14-21-17-8-4-5-9-18(17)22(14)10-12-28(26,27)13-11-23-19(24)15-6-2-3-7-16(15)20(23)25/h2-9H,10-13H2,1H3
InChIKeyWJMIHGVZCRILOI-UHFFFAOYSA-N
XLogP2.06
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
3-(2-methylbenzimidazol-1-yl)propanal
CID 63041699
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]pentanamide
CID 112767822
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-propylisoindole-1,3-dione;[1,3]thiazolo[3,2-a]benzimidazole
CID 91314280
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 55340080
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
N,N-dimethyl-2-(2-methylbenzimidazol-1-yl)ethanamine;ethane
CID 144946605
2-[2-[1-(benzenesulfonyl)benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846350
6-(2-methylbenzimidazol-1-yl)hexanal
CID 169157761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione (CID 70329737) is 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione is Cc1nc2ccccc2n1CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione?
The InChIKey is WJMIHGVZCRILOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14-21-17-8-4-5-9-18(17)22(14)10-12-28(26,27)13-11-23-19(24)15-6-2-3-7-16(15)20(23)25/h2-9H,10-13H2,1H3.
What are the key properties of 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione?
2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione has a molecular weight of 397.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylbenzimidazol-1-yl)ethylsulfonyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 70329737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).