methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate

C20H15FN2O5S2 — CID 155271954

IUPACmethyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2ccc(F)s2)c1
InChIInChI=1S/C20H15FN2O5S2/c1-27-16-6-4-13(20(24)28-2)10-18(16)30(25,26)23-15-9-12(11-22)3-5-14(15)17-7-8-19(21)29-17/h3-10,23H,1-2H3
InChIKeyVXRFUKPOLNGYIJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.02
Rot. Bonds6

About methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate

methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate (PubChem CID 155271954) has the molecular formula C20H15FN2O5S2 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
PubChem CID155271954
Molecular FormulaC20H15FN2O5S2
Molecular Weight446.48 g/mol
Exact Mass446.04
IUPAC Namemethyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2ccc(F)s2)c1
InChIInChI=1S/C20H15FN2O5S2/c1-27-16-6-4-13(20(24)28-2)10-18(16)30(25,26)23-15-9-12(11-22)3-5-14(15)17-7-8-19(21)29-17/h3-10,23H,1-2H3
InChIKeyVXRFUKPOLNGYIJ-UHFFFAOYSA-N
XLogP4.02
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358
N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide
CID 155279845
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 3-[[5-cyano-4-fluoro-2-(3-fluorophenyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271363
methyl 3-[(5-cyano-2-pyridin-2-ylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155272018
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 2-[(5-cyano-2-methylphenyl)sulfamoyl]-4-fluorobenzoate
CID 71879822
methyl 4-methoxy-3-[[5-(2H-tetrazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoate
CID 155271665
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate (CID 155271954) is methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2ccc(F)s2)c1.
What is the InChIKey of methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
The InChIKey is VXRFUKPOLNGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S2/c1-27-16-6-4-13(20(24)28-2)10-18(16)30(25,26)23-15-9-12(11-22)3-5-14(15)17-7-8-19(21)29-17/h3-10,23H,1-2H3.
What are the key properties of methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate has a molecular weight of 446.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 155271954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).