[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

C18H21ClN2O6S — CID 24980432

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C
InChIInChI=1S/C18H21ClN2O6S/c1-11-8-14(12(2)21(11)6-7-26-3)16(22)10-27-18(23)13-4-5-15(19)17(9-13)28(20,24)25/h4-5,8-9H,6-7,10H2,1-3H3,(H2,20,24,25)
InChIKeyZZKZZFNIAUEXJX-UHFFFAOYSA-N
MW428.89 g/mol
LogP2.09
Rot. Bonds8

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 24980432) has the molecular formula C18H21ClN2O6S and a molecular weight of 428.89 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID24980432
Molecular FormulaC18H21ClN2O6S
Molecular Weight428.89 g/mol
Exact Mass428.08
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C
InChIInChI=1S/C18H21ClN2O6S/c1-11-8-14(12(2)21(11)6-7-26-3)16(22)10-27-18(23)13-4-5-15(19)17(9-13)28(20,24)25/h4-5,8-9H,6-7,10H2,1-3H3,(H2,20,24,25)
InChIKeyZZKZZFNIAUEXJX-UHFFFAOYSA-N
XLogP2.09
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate (CID 24980432) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is ZZKZZFNIAUEXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6S/c1-11-8-14(12(2)21(11)6-7-26-3)16(22)10-27-18(23)13-4-5-15(19)17(9-13)28(20,24)25/h4-5,8-9H,6-7,10H2,1-3H3,(H2,20,24,25).
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 428.89 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 24980432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).