4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H21N3O7S — CID 55420989

IUPAC4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1C
InChIInChI=1S/C18H21N3O7S/c1-9-14(17(23)27-4)10(2)20-15(9)18(24)28-11(3)16(22)21-12-6-5-7-13(8-12)29(19,25)26/h5-8,11,20H,1-4H3,(H,21,22)(H2,19,25,26)
InChIKeyHPSLXFTYONCMRM-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.25
Rot. Bonds6

About 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 55420989) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID55420989
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1C
InChIInChI=1S/C18H21N3O7S/c1-9-14(17(23)27-4)10(2)20-15(9)18(24)28-11(3)16(22)21-12-6-5-7-13(8-12)29(19,25)26/h5-8,11,20H,1-4H3,(H,21,22)(H2,19,25,26)
InChIKeyHPSLXFTYONCMRM-UHFFFAOYSA-N
XLogP1.25
TPSA157.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-ethyl 4-O-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638956
2-O-ethyl 4-O-[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198564
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578437
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 46629383
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46617893
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 9382359

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 55420989) is 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)c1C.
What is the InChIKey of 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is HPSLXFTYONCMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-9-14(17(23)27-4)10(2)20-15(9)18(24)28-11(3)16(22)21-12-6-5-7-13(8-12)29(19,25)26/h5-8,11,20H,1-4H3,(H,21,22)(H2,19,25,26).
What are the key properties of 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 423.45 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 55420989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).