1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea

C12H12N4O5S2 — CID 118719969

IUPAC1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C12H12N4O5S2/c13-22(18,19)11-7-6-9(8-14-11)15-12(17)16-23(20,21)10-4-2-1-3-5-10/h1-8H,(H2,13,18,19)(H2,15,16,17)
InChIKeyQTRXSDAPWFBZQU-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.24
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea

1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea (PubChem CID 118719969) has the molecular formula C12H12N4O5S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea
PubChem CID118719969
Molecular FormulaC12H12N4O5S2
Molecular Weight356.39 g/mol
Exact Mass356.02
IUPAC Name1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C12H12N4O5S2/c13-22(18,19)11-7-6-9(8-14-11)15-12(17)16-23(20,21)10-4-2-1-3-5-10/h1-8H,(H2,13,18,19)(H2,15,16,17)
InChIKeyQTRXSDAPWFBZQU-UHFFFAOYSA-N
XLogP0.24
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea?
The IUPAC name of 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea (CID 118719969) is 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea is NS(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea?
The InChIKey is QTRXSDAPWFBZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S2/c13-22(18,19)11-7-6-9(8-14-11)15-12(17)16-23(20,21)10-4-2-1-3-5-10/h1-8H,(H2,13,18,19)(H2,15,16,17).
What are the key properties of 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea?
1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea has a molecular weight of 356.39 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(6-sulfamoyl-3-pyridinyl)urea is sourced from PubChem (CID 118719969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).