methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate

C25H27NO6S2 — CID 87746120

IUPACmethyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(Sc1ccc(Oc2ccc(OC)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C25H27NO6S2/c1-6-26(34(28,29)23-15-17(2)18(3)24(16-23)25(27)31-5)33-22-13-11-21(12-14-22)32-20-9-7-19(30-4)8-10-20/h7-16H,6H2,1-5H3
InChIKeyMFSLFXULUSAIAU-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.61
Rot. Bonds9

About methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate

methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate (PubChem CID 87746120) has the molecular formula C25H27NO6S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
PubChem CID87746120
Molecular FormulaC25H27NO6S2
Molecular Weight501.63 g/mol
Exact Mass501.13
IUPAC Namemethyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(Sc1ccc(Oc2ccc(OC)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C25H27NO6S2/c1-6-26(34(28,29)23-15-17(2)18(3)24(16-23)25(27)31-5)33-22-13-11-21(12-14-22)32-20-9-7-19(30-4)8-10-20/h7-16H,6H2,1-5H3
InChIKeyMFSLFXULUSAIAU-UHFFFAOYSA-N
XLogP5.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
CID 87746730
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 87745941
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
CID 87745897
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87746792
methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
CID 69234072
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate (CID 87746120) is methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate is CCN(Sc1ccc(Oc2ccc(OC)cc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is MFSLFXULUSAIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S2/c1-6-26(34(28,29)23-15-17(2)18(3)24(16-23)25(27)31-5)33-22-13-11-21(12-14-22)32-20-9-7-19(30-4)8-10-20/h7-16H,6H2,1-5H3.
What are the key properties of methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 501.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 87746120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).