methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate

C19H20N2O4S2 — CID 71796661

IUPACmethyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccn2C)cc1
InChIInChI=1S/C19H20N2O4S2/c1-20-11-3-5-16(20)13-21(14-17-6-4-12-26-17)27(23,24)18-9-7-15(8-10-18)19(22)25-2/h3-12H,13-14H2,1-2H3
InChIKeyLXGYXYKTJSOSMR-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.26
Rot. Bonds7

About methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate

methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate (PubChem CID 71796661) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
PubChem CID71796661
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Namemethyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccn2C)cc1
InChIInChI=1S/C19H20N2O4S2/c1-20-11-3-5-16(20)13-21(14-17-6-4-12-26-17)27(23,24)18-9-7-15(8-10-18)19(22)25-2/h3-12H,13-14H2,1-2H3
InChIKeyLXGYXYKTJSOSMR-UHFFFAOYSA-N
XLogP3.26
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate (CID 71796661) is methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccn2C)cc1.
What is the InChIKey of methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?
The InChIKey is LXGYXYKTJSOSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-20-11-3-5-16(20)13-21(14-17-6-4-12-26-17)27(23,24)18-9-7-15(8-10-18)19(22)25-2/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate?
methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate has a molecular weight of 404.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpyrrol-2-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 71796661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).