N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide

C13H10BrClN2O3S — CID 102979236

IUPACN-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cc(Br)cnc2Cl)c1
InChIInChI=1S/C13H10BrClN2O3S/c1-21(19,20)10-4-2-3-8(5-10)13(18)17-11-6-9(14)7-16-12(11)15/h2-7H,1H3,(H,17,18)
InChIKeyROYJUSOEHPQJKD-UHFFFAOYSA-N
MW389.66 g/mol
LogP3.15
Rot. Bonds3

About N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide

N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide (PubChem CID 102979236) has the molecular formula C13H10BrClN2O3S and a molecular weight of 389.66 g/mol. Its IUPAC name is N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide
PubChem CID102979236
Molecular FormulaC13H10BrClN2O3S
Molecular Weight389.66 g/mol
Exact Mass387.93
IUPAC NameN-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)Nc2cc(Br)cnc2Cl)c1
InChIInChI=1S/C13H10BrClN2O3S/c1-21(19,20)10-4-2-3-8(5-10)13(18)17-11-6-9(14)7-16-12(11)15/h2-7H,1H3,(H,17,18)
InChIKeyROYJUSOEHPQJKD-UHFFFAOYSA-N
XLogP3.15
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.66
LogP ≤ 53.15
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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Related Compounds

N-(2-bromo-3-chlorophenyl)-3-methylsulfonylbenzamide
CID 103480003
N-(5-chloro-2-fluorophenyl)-3-methylsulfonylbenzamide
CID 51149042
N-(6-chloro-2-methyl-3-pyridinyl)-3-methylsulfonylbenzamide
CID 107301164
N-(5-bromo-2-chloro-3-pyridinyl)-6-methylpyridine-2-carboxamide
CID 102979134
N-(4-amino-2-chlorophenyl)-3-methylsulfonylbenzamide
CID 16773286
N-(5-bromo-2-chloro-3-pyridinyl)pyrimidine-5-carboxamide
CID 102979160
5-bromo-N-(5-bromo-2-chloro-3-pyridinyl)thiophene-3-carboxamide
CID 102979240
N-(3-hydroxy-2-methylphenyl)-3-methylsulfonylbenzamide
CID 64792707
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[4-[(3-bromobenzoyl)amino]-2-methylphenyl]-3-methylsulfonylbenzamide
CID 46542213
N-(5-bromo-2-chloro-3-pyridinyl)-2-hydroxybenzamide
CID 102979359
N-bromo-3-methylsulfonylbenzamide
CID 174925666

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide (CID 102979236) is N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)Nc2cc(Br)cnc2Cl)c1.
What is the InChIKey of N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide?
The InChIKey is ROYJUSOEHPQJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3S/c1-21(19,20)10-4-2-3-8(5-10)13(18)17-11-6-9(14)7-16-12(11)15/h2-7H,1H3,(H,17,18).
What are the key properties of N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide?
N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide has a molecular weight of 389.66 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chloro-3-pyridinyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 102979236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).