benzenesulfonic acid;pyridine-3-carboxamide

C12H12N2O4S — CID 157114692

IUPACbenzenesulfonic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6N2O.C6H6O3S/c7-6(9)5-2-1-3-8-4-5;7-10(8,9)6-4-2-1-3-5-6/h1-4H,(H2,7,9);1-5H,(H,7,8,9)
InChIKeyAHGHMTBQQJGWQD-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.11
Rot. Bonds2

About benzenesulfonic acid;pyridine-3-carboxamide

benzenesulfonic acid;pyridine-3-carboxamide (PubChem CID 157114692) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is benzenesulfonic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Namebenzenesulfonic acid;pyridine-3-carboxamide
PubChem CID157114692
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namebenzenesulfonic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6N2O.C6H6O3S/c7-6(9)5-2-1-3-8-4-5;7-10(8,9)6-4-2-1-3-5-6/h1-4H,(H2,7,9);1-5H,(H,7,8,9)
InChIKeyAHGHMTBQQJGWQD-UHFFFAOYSA-N
XLogP1.11
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.11
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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Related Compounds

benzene;pyridine-3-carboxamide
CID 66766032
oxalic acid;pyridine-3-carboxamide
CID 69110411
methane;pyridine-3-carboxamide
CID 19390506
CID 175154223
CID 175154223
4-carbamoylbenzoic acid;pyridine-3-carboxamide
CID 70159642
azane;platinum(4+);pyridine-3-carboxamide;dichloride
CID 71548674
butanedioic acid;pyridine-3-carboxamide
CID 159465776
potassium;ethene;pyridine-3-carboxamide
CID 174767244
4-aminobenzoic acid;pyridine-3-carboxamide
CID 23082444
platinum(2+);tetrakis(pyridine-3-carboxamide);dihexafluorophosphate;dihydrate
CID 139153914
pyridine-3-carboxamide;1H-pyridin-2-one;4-sulfamoylbenzoic acid
CID 139186567
ethyl benzoate;pyridine-3-carboxamide
CID 175250777

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;pyridine-3-carboxamide?
The IUPAC name of benzenesulfonic acid;pyridine-3-carboxamide (CID 157114692) is benzenesulfonic acid;pyridine-3-carboxamide.
What is the SMILES notation for benzenesulfonic acid;pyridine-3-carboxamide?
The canonical SMILES for benzenesulfonic acid;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;pyridine-3-carboxamide?
The InChIKey is AHGHMTBQQJGWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O.C6H6O3S/c7-6(9)5-2-1-3-8-4-5;7-10(8,9)6-4-2-1-3-5-6/h1-4H,(H2,7,9);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;pyridine-3-carboxamide?
benzenesulfonic acid;pyridine-3-carboxamide has a molecular weight of 280.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;pyridine-3-carboxamide is sourced from PubChem (CID 157114692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).