4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid

C17H22N2O5S — CID 113224412

IUPAC4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N(CCOC)Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-3-18-13-15(11-16(18)17(20)21)25(22,23)19(9-10-24-2)12-14-7-5-4-6-8-14/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,20,21)
InChIKeyPATDPICDGPYETF-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.04
Rot. Bonds9

About 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid

4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid (PubChem CID 113224412) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
PubChem CID113224412
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N(CCOC)Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-3-18-13-15(11-16(18)17(20)21)25(22,23)19(9-10-24-2)12-14-7-5-4-6-8-14/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,20,21)
InChIKeyPATDPICDGPYETF-UHFFFAOYSA-N
XLogP2.04
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[2-methoxyethyl(methyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 61041453
4-[2-cyanoethyl(ethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 60951093
[4-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4210374
[3-[[benzenesulfonyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4107032
N,N-dibenzyl-4-[[bis(2-methoxyethyl)amino]methyl]benzenesulfonamide
CID 25072280
4-[3-(dimethylamino)propyl-methylsulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 63694139
1-ethyl-5-[ethyl(2-methoxyethyl)carbamoyl]pyrrole-3-sulfonyl chloride
CID 114611287
4-[butan-2-yl(methyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid
CID 43644524
N-benzyl-3-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 9094420
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
CID 154080670
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
3-[ethyl(2-methoxyethyl)sulfamoyl]benzoic acid
CID 61384452

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid (CID 113224412) is 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid is CCn1cc(S(=O)(=O)N(CCOC)Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
The InChIKey is PATDPICDGPYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-3-18-13-15(11-16(18)17(20)21)25(22,23)19(9-10-24-2)12-14-7-5-4-6-8-14/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid?
4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-methoxyethyl)sulfamoyl]-1-ethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 113224412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).