1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione

C20H15Cl2N3O4S — CID 11846861

IUPAC1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione
SMILESCc1ccc(S(=O)(=O)n2c(CCN3C(=O)C=CC3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C20H15Cl2N3O4S/c1-12-2-4-13(5-3-12)30(28,29)25-17-11-15(22)14(21)10-16(17)23-18(25)8-9-24-19(26)6-7-20(24)27/h2-7,10-11H,8-9H2,1H3
InChIKeyBSJJDCCQMKKEBD-UHFFFAOYSA-N
MW464.33 g/mol
LogP3.36
Rot. Bonds5

About 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione

1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione (PubChem CID 11846861) has the molecular formula C20H15Cl2N3O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione
PubChem CID11846861
Molecular FormulaC20H15Cl2N3O4S
Molecular Weight464.33 g/mol
Exact Mass463.02
IUPAC Name1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione
SMILESCc1ccc(S(=O)(=O)n2c(CCN3C(=O)C=CC3=O)nc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C20H15Cl2N3O4S/c1-12-2-4-13(5-3-12)30(28,29)25-17-11-15(22)14(21)10-16(17)23-18(25)8-9-24-19(26)6-7-20(24)27/h2-7,10-11H,8-9H2,1H3
InChIKeyBSJJDCCQMKKEBD-UHFFFAOYSA-N
XLogP3.36
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione (CID 11846861) is 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione is Cc1ccc(S(=O)(=O)n2c(CCN3C(=O)C=CC3=O)nc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione?
The InChIKey is BSJJDCCQMKKEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S/c1-12-2-4-13(5-3-12)30(28,29)25-17-11-15(22)14(21)10-16(17)23-18(25)8-9-24-19(26)6-7-20(24)27/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione?
1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione has a molecular weight of 464.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 11846861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).