methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate

C24H25NO5S2 — CID 87745947

IUPACmethyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
SMILESCCN(Sc1ccc(Oc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C24H25NO5S2/c1-5-25(32(27,28)22-15-8-18(3)23(16-22)24(26)29-4)31-21-13-11-20(12-14-21)30-19-9-6-17(2)7-10-19/h6-16H,5H2,1-4H3
InChIKeyROQCOBMQTCFMAD-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.60
Rot. Bonds8

About methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate

methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate (PubChem CID 87745947) has the molecular formula C24H25NO5S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
PubChem CID87745947
Molecular FormulaC24H25NO5S2
Molecular Weight471.60 g/mol
Exact Mass471.12
IUPAC Namemethyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
SMILESCCN(Sc1ccc(Oc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C24H25NO5S2/c1-5-25(32(27,28)22-15-8-18(3)23(16-22)24(26)29-4)31-21-13-11-20(12-14-21)30-19-9-6-17(2)7-10-19/h6-16H,5H2,1-4H3
InChIKeyROQCOBMQTCFMAD-UHFFFAOYSA-N
XLogP5.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
CID 87745897
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
CID 87746730
methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87746792
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate (CID 87745947) is methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate is CCN(Sc1ccc(Oc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate?
The InChIKey is ROQCOBMQTCFMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S2/c1-5-25(32(27,28)22-15-8-18(3)23(16-22)24(26)29-4)31-21-13-11-20(12-14-21)30-19-9-6-17(2)7-10-19/h6-16H,5H2,1-4H3.
What are the key properties of methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate?
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate has a molecular weight of 471.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87745947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).