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

C22H25N3O5S — CID 4852544

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C22H25N3O5S/c1-15(2)16-8-10-17(11-9-16)22(27)30-14-21(26)24-18-5-3-6-19(13-18)31(28,29)25-20-7-4-12-23-20/h3,5-6,8-11,13,15H,4,7,12,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFPTRDRAUTCYLTM-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.08
Rot. Bonds7

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

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 4852544) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID4852544
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C22H25N3O5S/c1-15(2)16-8-10-17(11-9-16)22(27)30-14-21(26)24-18-5-3-6-19(13-18)31(28,29)25-20-7-4-12-23-20/h3,5-6,8-11,13,15H,4,7,12,14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyFPTRDRAUTCYLTM-UHFFFAOYSA-N
XLogP3.08
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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] (2S)-2-benzamidopropanoate
CID 55928151
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385751
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955722
ethyl 3-[[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-ethylamino]benzoate
CID 55916148
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 1-benzothiophene-2-carboxylate
CID 30791529
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641099
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 4852544) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is FPTRDRAUTCYLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15(2)16-8-10-17(11-9-16)22(27)30-14-21(26)24-18-5-3-6-19(13-18)31(28,29)25-20-7-4-12-23-20/h3,5-6,8-11,13,15H,4,7,12,14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 443.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 4852544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).