2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide

C15H16BrN3O3S — CID 2279634

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-23(21,22)19(14-4-2-3-13(16)9-14)11-15(20)18-10-12-5-7-17-8-6-12/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyCMZCQRGKMDVNQA-UHFFFAOYSA-N
MW398.28 g/mol
LogP1.93
Rot. Bonds6

About 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 2279634) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID2279634
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C15H16BrN3O3S/c1-23(21,22)19(14-4-2-3-13(16)9-14)11-15(20)18-10-12-5-7-17-8-6-12/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyCMZCQRGKMDVNQA-UHFFFAOYSA-N
XLogP1.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2971946
2-(3-acetyl-N-methylsulfonylanilino)-N-benzylacetamide
CID 5152281
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 3147408
2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30219844
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
N-[(4-fluorophenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28635475
2-(3-bromo-N-methylsulfonylanilino)-N-cyclopentylacetamide
CID 999619
2-(3-bromo-N-methylsulfonylanilino)-N-(2,6-difluorophenyl)acetamide
CID 2210419
2-(3-bromo-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 30219855
2-(3-cyano-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113157287
2-(3-bromo-N-methylsulfonylanilino)-N-cyclohexylacetamide
CID 1000068
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 99940421

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide (CID 2279634) is 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is CMZCQRGKMDVNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-23(21,22)19(14-4-2-3-13(16)9-14)11-15(20)18-10-12-5-7-17-8-6-12/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 398.28 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 2279634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).