[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C19H24N2O6S — CID 7467997

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)c1C
InChIInChI=1S/C19H24N2O6S/c1-5-8-21-12(2)9-15(13(21)3)17(22)11-27-19(23)16-10-14(28(20,24)25)6-7-18(16)26-4/h6-7,9-10H,5,8,11H2,1-4H3,(H2,20,24,25)
InChIKeyWPGHUCXURMSWPL-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.21
Rot. Bonds8

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7467997) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7467997
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)c1C
InChIInChI=1S/C19H24N2O6S/c1-5-8-21-12(2)9-15(13(21)3)17(22)11-27-19(23)16-10-14(28(20,24)25)6-7-18(16)26-4/h6-7,9-10H,5,8,11H2,1-4H3,(H2,20,24,25)
InChIKeyWPGHUCXURMSWPL-UHFFFAOYSA-N
XLogP2.21
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2650141
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582530
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890570
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467900
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275044

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 7467997) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is CCCn1c(C)cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is WPGHUCXURMSWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-5-8-21-12(2)9-15(13(21)3)17(22)11-27-19(23)16-10-14(28(20,24)25)6-7-18(16)26-4/h6-7,9-10H,5,8,11H2,1-4H3,(H2,20,24,25).
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 408.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7467997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).