[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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Related Compounds

1H-Pyrrole-2-carboxylic acid, 1-((2-(acetylamino)-5-chlorophenyl)sulfonyl)-, ethyl ester
CID 464827
1H-Pyrrole-2-carboxylic acid, 1-((5-chloro-2-((1-oxopropyl)amino)phenyl)sulfonyl)-, ethyl ester
CID 393144
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2412097
[2-(3-Methylsulfanylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2684867
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3943726
[2-(4-Methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4253900
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4847822
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 7987303
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810

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).