2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate

C25H24N2O8S3 — CID 69416096

IUPAC2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate
SMILESCOc1ccc(C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)c1c(OC)ccc2[nH]c(=S)[nH]c12
InChIInChI=1S/C25H24N2O8S3/c1-15-4-7-17(8-5-15)37(29,30)13-12-35-24(28)16-6-10-19(33-2)21(14-16)38(31,32)23-20(34-3)11-9-18-22(23)27-25(36)26-18/h4-11,14H,12-13H2,1-3H3,(H2,26,27,36)
InChIKeyMEPATJVRIGHVMF-UHFFFAOYSA-N
MW576.67 g/mol
LogP4.01
Rot. Bonds9

About 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate

2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate (PubChem CID 69416096) has the molecular formula C25H24N2O8S3 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate
PubChem CID69416096
Molecular FormulaC25H24N2O8S3
Molecular Weight576.67 g/mol
Exact Mass576.07
IUPAC Name2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate
SMILESCOc1ccc(C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)c1c(OC)ccc2[nH]c(=S)[nH]c12
InChIInChI=1S/C25H24N2O8S3/c1-15-4-7-17(8-5-15)37(29,30)13-12-35-24(28)16-6-10-19(33-2)21(14-16)38(31,32)23-20(34-3)11-9-18-22(23)27-25(36)26-18/h4-11,14H,12-13H2,1-3H3,(H2,26,27,36)
InChIKeyMEPATJVRIGHVMF-UHFFFAOYSA-N
XLogP4.01
TPSA144.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]benzoate
CID 69417231
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
2-(4-methylphenyl)sulfonylethyl 3-(5-chlorosulfonyl-2-methoxyphenyl)propanoate
CID 86592570
2-(4-methylphenoxy)ethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3291839
(5-acetyl-2-methoxyphenyl)methyl 4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 43004687
(2-methoxy-5-methylphenyl)methyl 4-methylsulfonylbenzoate
CID 8955135
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
CID 157139056
CID 157139056

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate (CID 69416096) is 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate is COc1ccc(C(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1S(=O)(=O)c1c(OC)ccc2[nH]c(=S)[nH]c12.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate?
The InChIKey is MEPATJVRIGHVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O8S3/c1-15-4-7-17(8-5-15)37(29,30)13-12-35-24(28)16-6-10-19(33-2)21(14-16)38(31,32)23-20(34-3)11-9-18-22(23)27-25(36)26-18/h4-11,14H,12-13H2,1-3H3,(H2,26,27,36).
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate?
2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate has a molecular weight of 576.67 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl 4-methoxy-3-[(5-methoxy-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)sulfonyl]benzoate is sourced from PubChem (CID 69416096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).