[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate

C22H24N4O6S — CID 55928151

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C22H24N4O6S/c1-15(24-21(28)16-7-3-2-4-8-16)22(29)32-14-20(27)25-17-9-5-10-18(13-17)33(30,31)26-19-11-6-12-23-19/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H,23,26)(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyUGYHGUCEXKHBLK-HNNXBMFYSA-N
MW472.52 g/mol
LogP1.46
Rot. Bonds8

About [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate (PubChem CID 55928151) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
PubChem CID55928151
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C22H24N4O6S/c1-15(24-21(28)16-7-3-2-4-8-16)22(29)32-14-20(27)25-17-9-5-10-18(13-17)33(30,31)26-19-11-6-12-23-19/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H,23,26)(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyUGYHGUCEXKHBLK-HNNXBMFYSA-N
XLogP1.46
TPSA143.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55333329
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamidopropanoate
CID 55305715
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 4852544
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7890290
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955722
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385751
ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
CID 55916148
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2594012
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate (CID 55928151) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
The InChIKey is UGYHGUCEXKHBLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-15(24-21(28)16-7-3-2-4-8-16)22(29)32-14-20(27)25-17-9-5-10-18(13-17)33(30,31)26-19-11-6-12-23-19/h2-5,7-10,13,15H,6,11-12,14H2,1H3,(H,23,26)(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate has a molecular weight of 472.52 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 55928151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).