1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one

C25H26N2O5S2 — CID 992575

IUPAC1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one
SMILESCc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C
InChIInChI=1S/C25H26N2O5S2/c1-15-11-19(5)23(13-17(15)3)33(29,30)26-21-9-7-8-10-22(21)27(25(26)28)34(31,32)24-14-18(4)16(2)12-20(24)6/h7-14H,1-6H3
InChIKeyCSWVXFIGVXUXTA-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.13
Rot. Bonds4

About 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one

1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one (PubChem CID 992575) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one
PubChem CID992575
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one
SMILESCc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C
InChIInChI=1S/C25H26N2O5S2/c1-15-11-19(5)23(13-17(15)3)33(29,30)26-21-9-7-8-10-22(21)27(25(26)28)34(31,32)24-14-18(4)16(2)12-20(24)6/h7-14H,1-6H3
InChIKeyCSWVXFIGVXUXTA-UHFFFAOYSA-N
XLogP4.13
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one?
The IUPAC name of 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one (CID 992575) is 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one?
The canonical SMILES for 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one is Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C.
What is the InChIKey of 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one?
The InChIKey is CSWVXFIGVXUXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-15-11-19(5)23(13-17(15)3)33(29,30)26-21-9-7-8-10-22(21)27(25(26)28)34(31,32)24-14-18(4)16(2)12-20(24)6/h7-14H,1-6H3.
What are the key properties of 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one?
1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one has a molecular weight of 498.63 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2,4,5-trimethylphenyl)sulfonyl]benzimidazol-2-one is sourced from PubChem (CID 992575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).