methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate

C21H18F2N2O4S2 — CID 143522381

IUPACmethyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)ccc1C
InChIInChI=1S/C21H18F2N2O4S2/c1-13-3-6-16(10-17(13)21(26)29-2)31(27,28)25-15-5-8-20(24-11-15)30-12-14-4-7-18(22)19(23)9-14/h3-11,25H,12H2,1-2H3
InChIKeyVTMCGFLPYNGKHE-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.55
Rot. Bonds7

About methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate

methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate (PubChem CID 143522381) has the molecular formula C21H18F2N2O4S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
PubChem CID143522381
Molecular FormulaC21H18F2N2O4S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Namemethyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)ccc1C
InChIInChI=1S/C21H18F2N2O4S2/c1-13-3-6-16(10-17(13)21(26)29-2)31(27,28)25-15-5-8-20(24-11-15)30-12-14-4-7-18(22)19(23)9-14/h3-11,25H,12H2,1-2H3
InChIKeyVTMCGFLPYNGKHE-UHFFFAOYSA-N
XLogP4.55
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate with MolForge

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Related Compounds

methyl 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 71170713
5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 71170716
5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
CID 71170481
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
methyl 5-[2-[4-(3,4-difluorophenoxy)phenyl]ethylsulfamoyl]-2-methylbenzoate
CID 11959212
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
5-[(6-fluoro-3-pyridinyl)sulfamoyl]-2-methylbenzamide
CID 103775627
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
5-[[6-(4-ethylphenyl)-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 69440425
N-[6-(3,4-difluoroanilino)-3-pyridinyl]-3,4-dimethylbenzenesulfonamide
CID 113023268
N-[1-(3,4-difluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 43010637
methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
CID 58937229

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate (CID 143522381) is methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)ccc1C.
What is the InChIKey of methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate?
The InChIKey is VTMCGFLPYNGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S2/c1-13-3-6-16(10-17(13)21(26)29-2)31(27,28)25-15-5-8-20(24-11-15)30-12-14-4-7-18(22)19(23)9-14/h3-11,25H,12H2,1-2H3.
What are the key properties of methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate?
methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate has a molecular weight of 464.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 143522381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).