(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate

C13H12N2O4S — CID 174559112

IUPAC(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ncccc2C(N)=O)cc1
InChIInChI=1S/C13H12N2O4S/c1-9-4-6-10(7-5-9)20(17,18)19-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16)
InChIKeyKMAWLFICFNRYEQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.26
Rot. Bonds4

About (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate

(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 174559112) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate
PubChem CID174559112
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ncccc2C(N)=O)cc1
InChIInChI=1S/C13H12N2O4S/c1-9-4-6-10(7-5-9)20(17,18)19-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16)
InChIKeyKMAWLFICFNRYEQ-UHFFFAOYSA-N
XLogP1.26
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
2-(4-chlorophenoxy)pyridine-3-carboxamide
CID 2774902
2-(4-methylphenoxy)pyridine-3-carbonyl chloride
CID 2774899
2-[4-(aminomethyl)-2,6-dimethylphenoxy]pyridine-3-carboxamide
CID 65471386
2-[4-(methylamino)phenoxy]pyridine-3-carboxamide
CID 54909137
2-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91385199
3-[(3-carbamoyl-2-pyridinyl)oxy]pyridine-4-carboxylic acid
CID 81443048
2-(4-amino-2-methoxyphenoxy)pyridine-3-carboxamide
CID 62111132
2-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 175967809
2-N-(4-methylphenyl)pyridine-2,3-dicarboxamide
CID 143053428
2-(3-hydroxyphenoxy)pyridine-3-carboxamide
CID 60870286
(2-carbamoylpyrrol-1-yl) 4-methylbenzenesulfonate
CID 175559280

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate (CID 174559112) is (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ncccc2C(N)=O)cc1.
What is the InChIKey of (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is KMAWLFICFNRYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-9-4-6-10(7-5-9)20(17,18)19-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3,(H2,14,16).
What are the key properties of (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate?
(3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 292.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-2-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 174559112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).