4-(2-carbamoyl-4-pyridinyl)benzenesulfinate

C12H9N2O3S- — CID 167479075

IUPAC4-(2-carbamoyl-4-pyridinyl)benzenesulfinate
SMILESNC(=O)c1cc(-c2ccc(S(=O)[O-])cc2)ccn1
InChIInChI=1S/C12H10N2O3S/c13-12(15)11-7-9(5-6-14-11)8-1-3-10(4-2-8)18(16)17/h1-7H,(H2,13,15)(H,16,17)/p-1
InChIKeyLXVQKKVOQOMTBK-UHFFFAOYSA-M
MW261.28 g/mol
LogP1.09
Rot. Bonds3

About 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate

4-(2-carbamoyl-4-pyridinyl)benzenesulfinate (PubChem CID 167479075) has the molecular formula C12H9N2O3S- and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate.

Molecular Properties

Compound Name4-(2-carbamoyl-4-pyridinyl)benzenesulfinate
PubChem CID167479075
Molecular FormulaC12H9N2O3S-
Molecular Weight261.28 g/mol
Exact Mass261.03
IUPAC Name4-(2-carbamoyl-4-pyridinyl)benzenesulfinate
SMILESNC(=O)c1cc(-c2ccc(S(=O)[O-])cc2)ccn1
InChIInChI=1S/C12H10N2O3S/c13-12(15)11-7-9(5-6-14-11)8-1-3-10(4-2-8)18(16)17/h1-7H,(H2,13,15)(H,16,17)/p-1
InChIKeyLXVQKKVOQOMTBK-UHFFFAOYSA-M
XLogP1.09
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate?
The IUPAC name of 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate (CID 167479075) is 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate.
What is the SMILES notation for 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate?
The canonical SMILES for 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate is NC(=O)c1cc(-c2ccc(S(=O)[O-])cc2)ccn1.
What is the InChIKey of 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate?
The InChIKey is LXVQKKVOQOMTBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N2O3S/c13-12(15)11-7-9(5-6-14-11)8-1-3-10(4-2-8)18(16)17/h1-7H,(H2,13,15)(H,16,17)/p-1.
What are the key properties of 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate?
4-(2-carbamoyl-4-pyridinyl)benzenesulfinate has a molecular weight of 261.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoyl-4-pyridinyl)benzenesulfinate is sourced from PubChem (CID 167479075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).