[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

C22H27ClN2O5S — CID 3928171

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1C
InChIInChI=1S/C22H27ClN2O5S/c1-6-11-25-15(4)12-19(16(25)5)20(26)13-30-22(27)21(14(2)3)24-31(28,29)18-9-7-17(23)8-10-18/h6-10,12,14,21,24H,1,11,13H2,2-5H3
InChIKeySBQZIKFQTVCLND-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.67
Rot. Bonds10

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 3928171) has the molecular formula C22H27ClN2O5S and a molecular weight of 466.99 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID3928171
Molecular FormulaC22H27ClN2O5S
Molecular Weight466.99 g/mol
Exact Mass466.13
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1C
InChIInChI=1S/C22H27ClN2O5S/c1-6-11-25-15(4)12-19(16(25)5)20(26)13-30-22(27)21(14(2)3)24-31(28,29)18-9-7-17(23)8-10-18/h6-10,12,14,21,24H,1,11,13H2,2-5H3
InChIKeySBQZIKFQTVCLND-UHFFFAOYSA-N
XLogP3.67
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616920
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9492000
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41183841
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 24593072
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2411284
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3271623

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 3928171) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is C=CCn1c(C)cc(C(=O)COC(=O)C(NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is SBQZIKFQTVCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5S/c1-6-11-25-15(4)12-19(16(25)5)20(26)13-30-22(27)21(14(2)3)24-31(28,29)18-9-7-17(23)8-10-18/h6-10,12,14,21,24H,1,11,13H2,2-5H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 466.99 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 3928171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).