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

C17H21N3O5S — CID 7717433

IUPAC[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C17H21N3O5S/c21-16(11-25-17(22)12-4-1-5-12)19-13-6-2-7-14(10-13)26(23,24)20-15-8-3-9-18-15/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,18,20)(H,19,21)
InChIKeyCTDLQVMUDMAUDX-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.44
Rot. Bonds6

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

[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 7717433) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID7717433
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C17H21N3O5S/c21-16(11-25-17(22)12-4-1-5-12)19-13-6-2-7-14(10-13)26(23,24)20-15-8-3-9-18-15/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,18,20)(H,19,21)
InChIKeyCTDLQVMUDMAUDX-UHFFFAOYSA-N
XLogP1.44
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.44
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-(diethylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717421
[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] (2S)-2-benzamidopropanoate
CID 55928151
[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
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-(2-fluorophenyl)propanoate
CID 55368181
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 11940402
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 1-benzothiophene-2-carboxylate
CID 30791529
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] cyclobutanecarboxylate?
The IUPAC name of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate (CID 7717433) is [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is CTDLQVMUDMAUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c21-16(11-25-17(22)12-4-1-5-12)19-13-6-2-7-14(10-13)26(23,24)20-15-8-3-9-18-15/h2,6-7,10,12H,1,3-5,8-9,11H2,(H,18,20)(H,19,21).
What are the key properties of [2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate?
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 379.44 g/mol, XLogP of 1.44, 6 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] cyclobutanecarboxylate is sourced from PubChem (CID 7717433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).