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

C10H14N2O6S2 — CID 81039629

IUPAC4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCS2(=O)=O)c[nH]1
InChIInChI=1S/C10H14N2O6S2/c13-10(14)9-4-8(5-11-9)20(17,18)12-6-7-2-1-3-19(7,15)16/h4-5,7,11-12H,1-3,6H2,(H,13,14)
InChIKeyPNJVTMDAWFHMKF-UHFFFAOYSA-N
MW322.36 g/mol
LogP-0.43
Rot. Bonds5

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

4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 81039629) has the molecular formula C10H14N2O6S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID81039629
Molecular FormulaC10H14N2O6S2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2CCCS2(=O)=O)c[nH]1
InChIInChI=1S/C10H14N2O6S2/c13-10(14)9-4-8(5-11-9)20(17,18)12-6-7-2-1-3-19(7,15)16/h4-5,7,11-12H,1-3,6H2,(H,13,14)
InChIKeyPNJVTMDAWFHMKF-UHFFFAOYSA-N
XLogP-0.43
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 ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 81039629) is 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCC2CCCS2(=O)=O)c[nH]1.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is PNJVTMDAWFHMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S2/c13-10(14)9-4-8(5-11-9)20(17,18)12-6-7-2-1-3-19(7,15)16/h4-5,7,11-12H,1-3,6H2,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid?
4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of -0.43, 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-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).