N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline

C14H15BrN2O2S — CID 115938075

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cccc(Br)n1
InChIInChI=1S/C14H15BrN2O2S/c1-2-20(18,19)13-8-4-3-7-12(13)16-10-11-6-5-9-14(15)17-11/h3-9,16H,2,10H2,1H3
InChIKeyHXPLDOAWDYVRRI-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.25
Rot. Bonds5

About N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline

N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline (PubChem CID 115938075) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline
PubChem CID115938075
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cccc(Br)n1
InChIInChI=1S/C14H15BrN2O2S/c1-2-20(18,19)13-8-4-3-7-12(13)16-10-11-6-5-9-14(15)17-11/h3-9,16H,2,10H2,1H3
InChIKeyHXPLDOAWDYVRRI-UHFFFAOYSA-N
XLogP3.25
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.25
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

2-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115938117
2-ethylsulfonyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 62307879
N-[(6-methyl-2-pyridinyl)methyl]-2-propylsulfonylaniline
CID 62307021
N-[(6-bromo-2-pyridinyl)methyl]-2-propan-2-ylaniline
CID 112581724
N-[(6-bromo-2-pyridinyl)methyl]-2-methylsulfanylaniline
CID 112581978
1-N-[(6-bromo-2-pyridinyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 112582054
2-ethylsulfonyl-N-[(5-methylpyrazin-2-yl)methyl]aniline
CID 62846839
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
N-[(5-bromofuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 43738181
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
4-[(2-ethylsulfonylanilino)methyl]-N,N,6-trimethylpyrimidin-2-amine
CID 100690186
N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline
CID 62951511

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline (CID 115938075) is N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline is CCS(=O)(=O)c1ccccc1NCc1cccc(Br)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline?
The InChIKey is HXPLDOAWDYVRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-2-20(18,19)13-8-4-3-7-12(13)16-10-11-6-5-9-14(15)17-11/h3-9,16H,2,10H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline?
N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline has a molecular weight of 355.26 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline is sourced from PubChem (CID 115938075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).