N-benzylsulfonyl-6-bromopyridine-2-carboxamide

C13H11BrN2O3S — CID 88578915

IUPACN-benzylsulfonyl-6-bromopyridine-2-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1cccc(Br)n1
InChIInChI=1S/C13H11BrN2O3S/c14-12-8-4-7-11(15-12)13(17)16-20(18,19)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
InChIKeyUWUZCKVDOBFMGS-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.10
Rot. Bonds4

About N-benzylsulfonyl-6-bromopyridine-2-carboxamide

N-benzylsulfonyl-6-bromopyridine-2-carboxamide (PubChem CID 88578915) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is N-benzylsulfonyl-6-bromopyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-6-bromopyridine-2-carboxamide
PubChem CID88578915
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC NameN-benzylsulfonyl-6-bromopyridine-2-carboxamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1cccc(Br)n1
InChIInChI=1S/C13H11BrN2O3S/c14-12-8-4-7-11(15-12)13(17)16-20(18,19)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
InChIKeyUWUZCKVDOBFMGS-UHFFFAOYSA-N
XLogP2.10
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-6-bromopyridine-2-carboxamide?
The IUPAC name of N-benzylsulfonyl-6-bromopyridine-2-carboxamide (CID 88578915) is N-benzylsulfonyl-6-bromopyridine-2-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-6-bromopyridine-2-carboxamide?
The canonical SMILES for N-benzylsulfonyl-6-bromopyridine-2-carboxamide is O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(Br)n1.
What is the InChIKey of N-benzylsulfonyl-6-bromopyridine-2-carboxamide?
The InChIKey is UWUZCKVDOBFMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-12-8-4-7-11(15-12)13(17)16-20(18,19)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17).
What are the key properties of N-benzylsulfonyl-6-bromopyridine-2-carboxamide?
N-benzylsulfonyl-6-bromopyridine-2-carboxamide has a molecular weight of 355.21 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-6-bromopyridine-2-carboxamide is sourced from PubChem (CID 88578915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).