[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate

C22H28N2O7S — CID 42987867

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
SMILESCOCCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC
InChIInChI=1S/C22H28N2O7S/c1-14-11-18(15(2)24(14)17-6-7-17)19(25)13-31-22(26)16-5-8-20(30-4)21(12-16)32(27,28)23-9-10-29-3/h5,8,11-12,17,23H,6-7,9-10,13H2,1-4H3
InChIKeyOXLBNCZHNDUUGJ-UHFFFAOYSA-N
MW464.54 g/mol
LogP2.41
Rot. Bonds11

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate (PubChem CID 42987867) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
PubChem CID42987867
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
SMILESCOCCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC
InChIInChI=1S/C22H28N2O7S/c1-14-11-18(15(2)24(14)17-6-7-17)19(25)13-31-22(26)16-5-8-20(30-4)21(12-16)32(27,28)23-9-10-29-3/h5,8,11-12,17,23H,6-7,9-10,13H2,1-4H3
InChIKeyOXLBNCZHNDUUGJ-UHFFFAOYSA-N
XLogP2.41
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 43050866
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate
CID 2119868
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519345
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46795096
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 7859771
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017803
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33120065

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate (CID 42987867) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate is COCCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)ccc1OC.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
The InChIKey is OXLBNCZHNDUUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-14-11-18(15(2)24(14)17-6-7-17)19(25)13-31-22(26)16-5-8-20(30-4)21(12-16)32(27,28)23-9-10-29-3/h5,8,11-12,17,23H,6-7,9-10,13H2,1-4H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate has a molecular weight of 464.54 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methoxy-3-(2-methoxyethylsulfamoyl)benzoate is sourced from PubChem (CID 42987867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).