benzenesulfonic acid;2H-pyrimidine-1-carboxamide

C11H13N3O4S — CID 158716524

IUPACbenzenesulfonic acid;2H-pyrimidine-1-carboxamide
SMILESNC(=O)N1C=CC=NC1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H7N3O/c7-10(8,9)6-4-2-1-3-5-6;6-5(9)8-3-1-2-7-4-8/h1-5H,(H,7,8,9);1-3H,4H2,(H2,6,9)
InChIKeyIJJNKKFBSPNBHZ-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.86
Rot. Bonds1

About benzenesulfonic acid;2H-pyrimidine-1-carboxamide

benzenesulfonic acid;2H-pyrimidine-1-carboxamide (PubChem CID 158716524) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is benzenesulfonic acid;2H-pyrimidine-1-carboxamide.

Molecular Properties

Compound Namebenzenesulfonic acid;2H-pyrimidine-1-carboxamide
PubChem CID158716524
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Namebenzenesulfonic acid;2H-pyrimidine-1-carboxamide
SMILESNC(=O)N1C=CC=NC1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C5H7N3O/c7-10(8,9)6-4-2-1-3-5-6;6-5(9)8-3-1-2-7-4-8/h1-5H,(H,7,8,9);1-3H,4H2,(H2,6,9)
InChIKeyIJJNKKFBSPNBHZ-UHFFFAOYSA-N
XLogP0.86
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2H-pyrimidine-1-carboxamide?
The IUPAC name of benzenesulfonic acid;2H-pyrimidine-1-carboxamide (CID 158716524) is benzenesulfonic acid;2H-pyrimidine-1-carboxamide.
What is the SMILES notation for benzenesulfonic acid;2H-pyrimidine-1-carboxamide?
The canonical SMILES for benzenesulfonic acid;2H-pyrimidine-1-carboxamide is NC(=O)N1C=CC=NC1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2H-pyrimidine-1-carboxamide?
The InChIKey is IJJNKKFBSPNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C5H7N3O/c7-10(8,9)6-4-2-1-3-5-6;6-5(9)8-3-1-2-7-4-8/h1-5H,(H,7,8,9);1-3H,4H2,(H2,6,9).
What are the key properties of benzenesulfonic acid;2H-pyrimidine-1-carboxamide?
benzenesulfonic acid;2H-pyrimidine-1-carboxamide has a molecular weight of 283.31 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2H-pyrimidine-1-carboxamide is sourced from PubChem (CID 158716524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).