4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide

C15H13BrN4O3S — CID 1253850

IUPAC4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4O3S/c1-20(24(21,22)12-7-5-11(16)6-8-12)10-14-18-15(19-23-14)13-4-2-3-9-17-13/h2-9H,10H2,1H3
InChIKeyCELRBTASROEZGV-UHFFFAOYSA-N
MW409.27 g/mol
LogP2.71
Rot. Bonds5

About 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide

4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 1253850) has the molecular formula C15H13BrN4O3S and a molecular weight of 409.27 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
PubChem CID1253850
Molecular FormulaC15H13BrN4O3S
Molecular Weight409.27 g/mol
Exact Mass407.99
IUPAC Name4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
SMILESCN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4O3S/c1-20(24(21,22)12-7-5-11(16)6-8-12)10-14-18-15(19-23-14)13-4-2-3-9-17-13/h2-9H,10H2,1H3
InChIKeyCELRBTASROEZGV-UHFFFAOYSA-N
XLogP2.71
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide (CID 1253850) is 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide is CN(Cc1nc(-c2ccccn2)no1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is CELRBTASROEZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3S/c1-20(24(21,22)12-7-5-11(16)6-8-12)10-14-18-15(19-23-14)13-4-2-3-9-17-13/h2-9H,10H2,1H3.
What are the key properties of 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 409.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1253850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).