1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one

C39H30N2O5S4 — CID 90324016

IUPAC1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)c2ccc(Sc3ccc(Sc4ccc(S(=O)(=O)c5ccc(-n6c(=O)n(C)c7ccccc76)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H30N2O5S4/c1-27-7-19-33(20-8-27)49(43,44)35-23-15-31(16-24-35)47-29-11-13-30(14-12-29)48-32-17-25-36(26-18-32)50(45,46)34-21-9-28(10-22-34)41-38-6-4-3-5-37(38)40(2)39(41)42/h3-26H,1-2H3
InChIKeyMKZIZOBTRTWXSF-UHFFFAOYSA-N
MW734.95 g/mol
LogP8.61
Rot. Bonds9

About 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one

1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one (PubChem CID 90324016) has the molecular formula C39H30N2O5S4 and a molecular weight of 734.95 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one
PubChem CID90324016
Molecular FormulaC39H30N2O5S4
Molecular Weight734.95 g/mol
Exact Mass734.10
IUPAC Name1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)c2ccc(Sc3ccc(Sc4ccc(S(=O)(=O)c5ccc(-n6c(=O)n(C)c7ccccc76)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H30N2O5S4/c1-27-7-19-33(20-8-27)49(43,44)35-23-15-31(16-24-35)47-29-11-13-30(14-12-29)48-32-17-25-36(26-18-32)50(45,46)34-21-9-28(10-22-34)41-38-6-4-3-5-37(38)40(2)39(41)42/h3-26H,1-2H3
InChIKeyMKZIZOBTRTWXSF-UHFFFAOYSA-N
XLogP8.61
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one (CID 90324016) is 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one is Cc1ccc(S(=O)(=O)c2ccc(Sc3ccc(Sc4ccc(S(=O)(=O)c5ccc(-n6c(=O)n(C)c7ccccc76)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one?
The InChIKey is MKZIZOBTRTWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O5S4/c1-27-7-19-33(20-8-27)49(43,44)35-23-15-31(16-24-35)47-29-11-13-30(14-12-29)48-32-17-25-36(26-18-32)50(45,46)34-21-9-28(10-22-34)41-38-6-4-3-5-37(38)40(2)39(41)42/h3-26H,1-2H3.
What are the key properties of 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one?
1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one has a molecular weight of 734.95 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfanylphenyl]sulfanylphenyl]sulfonylphenyl]benzimidazol-2-one is sourced from PubChem (CID 90324016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).