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

C21H15N3O5S2 — CID 155271358

IUPACmethyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2ccc(C#N)s2)c1
InChIInChI=1S/C21H15N3O5S2/c1-28-18-7-4-14(21(25)29-2)10-20(18)31(26,27)24-17-9-13(11-22)3-6-16(17)19-8-5-15(12-23)30-19/h3-10,24H,1-2H3
InChIKeyAFLGVDGMCXVRDV-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.75
Rot. Bonds6

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

methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate (PubChem CID 155271358) has the molecular formula C21H15N3O5S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
PubChem CID155271358
Molecular FormulaC21H15N3O5S2
Molecular Weight453.50 g/mol
Exact Mass453.05
IUPAC Namemethyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2ccc(C#N)s2)c1
InChIInChI=1S/C21H15N3O5S2/c1-28-18-7-4-14(21(25)29-2)10-20(18)31(26,27)24-17-9-13(11-22)3-6-16(17)19-8-5-15(12-23)30-19/h3-10,24H,1-2H3
InChIKeyAFLGVDGMCXVRDV-UHFFFAOYSA-N
XLogP3.75
TPSA129.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
N-[5-cyano-2-(5-methylthiophen-2-yl)phenyl]-5-(dihydroxymethyl)-2-methoxybenzenesulfonamide
CID 155279845
5-cyano-N-(4-cyano-2-methoxyphenyl)thiophene-2-sulfonamide
CID 106266828
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
methyl 4-methoxy-3-[[5-(2H-tetrazol-5-yl)-2-thiophen-2-ylphenyl]sulfamoyl]benzoate
CID 155271665
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
methyl 3-(benzenesulfonamido)-4-methoxybenzoate
CID 3804370
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 4-methoxy-3-[[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271434
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate (CID 155271358) is methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C#N)ccc2-c2ccc(C#N)s2)c1.
What is the InChIKey of methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
The InChIKey is AFLGVDGMCXVRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S2/c1-28-18-7-4-14(21(25)29-2)10-20(18)31(26,27)24-17-9-13(11-22)3-6-16(17)19-8-5-15(12-23)30-19/h3-10,24H,1-2H3.
What are the key properties of methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate?
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate has a molecular weight of 453.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate is sourced from PubChem (CID 155271358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).