[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C18H23N3O5S — CID 8912691

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C18H23N3O5S/c1-5-21-11(2)10-16(12(21)3)18(23)26-13(4)17(22)20-14-6-8-15(9-7-14)27(19,24)25/h6-10,13H,5H2,1-4H3,(H,20,22)(H2,19,24,25)/t13-/m0/s1
InChIKeyGDPIKZNGKYGSAM-ZDUSSCGKSA-N
MW393.47 g/mol
LogP1.96
Rot. Bonds6

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8912691) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8912691
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C18H23N3O5S/c1-5-21-11(2)10-16(12(21)3)18(23)26-13(4)17(22)20-14-6-8-15(9-7-14)27(19,24)25/h6-10,13H,5H2,1-4H3,(H,20,22)(H2,19,24,25)/t13-/m0/s1
InChIKeyGDPIKZNGKYGSAM-ZDUSSCGKSA-N
XLogP1.96
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912211
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912216
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993877
[(2R)-1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 95567799
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55422902

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8912691) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is GDPIKZNGKYGSAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-5-21-11(2)10-16(12(21)3)18(23)26-13(4)17(22)20-14-6-8-15(9-7-14)27(19,24)25/h6-10,13H,5H2,1-4H3,(H,20,22)(H2,19,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).