4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

C10H14N2O6S2 — CID 61057312

IUPAC4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C10H14N2O6S2/c13-10(14)9-3-8(5-11-9)20(17,18)12-4-7-1-2-19(15,16)6-7/h3,5,7,11-12H,1-2,4,6H2,(H,13,14)
InChIKeySJMPYZKKXUZUQD-UHFFFAOYSA-N
MW322.36 g/mol
LogP-0.57
Rot. Bonds5

About 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid

4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 61057312) has the molecular formula C10H14N2O6S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID61057312
Molecular FormulaC10H14N2O6S2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C10H14N2O6S2/c13-10(14)9-3-8(5-11-9)20(17,18)12-4-7-1-2-19(15,16)6-7/h3,5,7,11-12H,1-2,4,6H2,(H,13,14)
InChIKeySJMPYZKKXUZUQD-UHFFFAOYSA-N
XLogP-0.57
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81039629
N-[(1,1-dioxothiolan-3-yl)methyl]-5-(methylaminomethyl)-1H-pyrrole-3-sulfonamide
CID 106016768
4-(thiolan-2-ylmethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 80583992
5-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 61057314
4-(dicyclopropylmethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61482761
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
4-(2,2-dimethylpropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 61167038
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95144968
3-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 74243722
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 62133818
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 61057312) is 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is SJMPYZKKXUZUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S2/c13-10(14)9-3-8(5-11-9)20(17,18)12-4-7-1-2-19(15,16)6-7/h3,5,7,11-12H,1-2,4,6H2,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 61057312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).