4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C12H18N2O5S2 — CID 60952001

IUPAC4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H18N2O5S2/c1-19-4-3-14(9-2-5-20-8-9)21(17,18)10-6-11(12(15)16)13-7-10/h6-7,9,13H,2-5,8H2,1H3,(H,15,16)
InChIKeyCGHYNNOPSYRTCG-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.86
Rot. Bonds7

About 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 60952001) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID60952001
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H18N2O5S2/c1-19-4-3-14(9-2-5-20-8-9)21(17,18)10-6-11(12(15)16)13-7-10/h6-7,9,13H,2-5,8H2,1H3,(H,15,16)
InChIKeyCGHYNNOPSYRTCG-UHFFFAOYSA-N
XLogP0.86
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 6625945
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Methyl 4-{[(thiophen-2-YL)methyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22552063
1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899665
methyl 4-{[(2-fluorophenyl)(propyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938589
methyl 4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-2-carboxylate
CID 20938615
methyl 4-[cyclohexyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 6625857
4-(4-Morpholinylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 7130946
Ethyl 4-[(cyclohexylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 22515733
methyl 4-[(2-methylpiperidino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 22551938
methyl 4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 22551940
1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899740

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 60952001) is 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is COCCN(C1CCSC1)S(=O)(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is CGHYNNOPSYRTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-19-4-3-14(9-2-5-20-8-9)21(17,18)10-6-11(12(15)16)13-7-10/h6-7,9,13H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(thiolan-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 60952001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).