4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid

C20H18N2O5S2 — CID 24602714

IUPAC4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C20H18N2O5S2/c1-27-18-9-4-15(20(23)24)11-19(18)29(25,26)22-16-5-7-17(8-6-16)28-13-14-3-2-10-21-12-14/h2-12,22H,13H2,1H3,(H,23,24)
InChIKeyZPMQWZMCZFUHPD-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.88
Rot. Bonds8

About 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid

4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 24602714) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid
PubChem CID24602714
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC Name4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C20H18N2O5S2/c1-27-18-9-4-15(20(23)24)11-19(18)29(25,26)22-16-5-7-17(8-6-16)28-13-14-3-2-10-21-12-14/h2-12,22H,13H2,1H3,(H,23,24)
InChIKeyZPMQWZMCZFUHPD-UHFFFAOYSA-N
XLogP3.88
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 55465438
4-fluoro-2-methyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzenesulfonamide
CID 24656479
4-methoxy-N-phenyl-3-(pyridin-3-ylmethylsulfamoyl)benzamide
CID 2203728
3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24663137
3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-(3,4-dimethoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 34425823
4-methoxy-N-(2-methoxyethyl)-3-(pyridin-3-ylsulfamoyl)benzamide
CID 56684218
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]naphthalene-2-sulfonamide
CID 16579664
5-chloro-2-methoxy-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfonamide
CID 147240975
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
4-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 15944042

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid (CID 24602714) is 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is ZPMQWZMCZFUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-27-18-9-4-15(20(23)24)11-19(18)29(25,26)22-16-5-7-17(8-6-16)28-13-14-3-2-10-21-12-14/h2-12,22H,13H2,1H3,(H,23,24).
What are the key properties of 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid?
4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 430.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 24602714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).