4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

C13H14N2O5S — CID 43701071

IUPAC4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCOCc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)c1
InChIInChI=1S/C13H14N2O5S/c1-20-8-9-3-2-4-10(5-9)15-21(18,19)11-6-12(13(16)17)14-7-11/h2-7,14-15H,8H2,1H3,(H,16,17)
InChIKeyKPKNOQHHWWFOFL-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.66
Rot. Bonds6

About 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 43701071) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID43701071
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCOCc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)c1
InChIInChI=1S/C13H14N2O5S/c1-20-8-9-3-2-4-10(5-9)15-21(18,19)11-6-12(13(16)17)14-7-11/h2-7,14-15H,8H2,1H3,(H,16,17)
InChIKeyKPKNOQHHWWFOFL-UHFFFAOYSA-N
XLogP1.66
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(hydroxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43712120
methyl 4-[(3-bromophenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 20914906
4-[[3-(cyclopropanecarbonylamino)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 51106119
4-[(3,4-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 28525667
3-bromo-4-chloro-N-[3-(methoxymethyl)phenyl]benzenesulfonamide
CID 106611620
N-[3-(methoxymethyl)phenyl]-4-(phenylsulfamoyl)benzamide
CID 32638750
N-[3-(methoxymethyl)phenyl]-4-methylsulfanylbenzenesulfonamide
CID 95050814
4-[(3-bromo-4-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 115663160
4-[(3-chloro-4-hydroxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 103930783
4-[(3,5-difluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 29051788
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780760
4-[(2-aminophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61403971

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 43701071) is 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is COCc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)c1.
What is the InChIKey of 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is KPKNOQHHWWFOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-20-8-9-3-2-4-10(5-9)15-21(18,19)11-6-12(13(16)17)14-7-11/h2-7,14-15H,8H2,1H3,(H,16,17).
What are the key properties of 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)phenyl]sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 43701071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).