[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C16H19N3O5S — CID 4780076

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccn2C)c1
InChIInChI=1S/C16H19N3O5S/c1-18(2)25(22,23)13-7-4-6-12(10-13)17-15(20)11-24-16(21)14-8-5-9-19(14)3/h4-10H,11H2,1-3H3,(H,17,20)
InChIKeyPQLJRFHWTVQNMY-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.07
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 4780076) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID4780076
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccn2C)c1
InChIInChI=1S/C16H19N3O5S/c1-18(2)25(22,23)13-7-4-6-12(10-13)17-15(20)11-24-16(21)14-8-5-9-19(14)3/h4-10H,11H2,1-3H3,(H,17,20)
InChIKeyPQLJRFHWTVQNMY-UHFFFAOYSA-N
XLogP1.07
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 4780076) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccn2C)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is PQLJRFHWTVQNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-18(2)25(22,23)13-7-4-6-12(10-13)17-15(20)11-24-16(21)14-8-5-9-19(14)3/h4-10H,11H2,1-3H3,(H,17,20).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 365.41 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4780076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).