5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide

C13H13BrFN3O2S — CID 116530328

IUPAC5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cccnc1CNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H13BrFN3O2S/c1-8-3-2-4-17-12(8)7-18-21(19,20)13-6-11(16)9(14)5-10(13)15/h2-6,18H,7,16H2,1H3
InChIKeyKVEHICYYGFWKQV-UHFFFAOYSA-N
MW374.24 g/mol
LogP2.35
Rot. Bonds4

About 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide

5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide (PubChem CID 116530328) has the molecular formula C13H13BrFN3O2S and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
PubChem CID116530328
Molecular FormulaC13H13BrFN3O2S
Molecular Weight374.24 g/mol
Exact Mass372.99
IUPAC Name5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cccnc1CNS(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C13H13BrFN3O2S/c1-8-3-2-4-17-12(8)7-18-21(19,20)13-6-11(16)9(14)5-10(13)15/h2-6,18H,7,16H2,1H3
InChIKeyKVEHICYYGFWKQV-UHFFFAOYSA-N
XLogP2.35
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 63305909
2-bromo-4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 63308971
4-amino-3-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 82844259
3-amino-5-chloro-2-methyl-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 114379607
5-amino-4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 116530327
5-amino-4-bromo-N-(3-bromo-2-pyridinyl)-2-fluorobenzenesulfonamide
CID 116530437
5-amino-4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 106006764
5-bromo-4-methyl-N-[(3-methyl-2-pyridinyl)methyl]thiophene-2-sulfonamide
CID 79939263
5-amino-4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116529842
4-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-2-fluorobenzenesulfonamide
CID 116528774
3-fluoro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 112651599
5-amino-4-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-fluorobenzenesulfonamide
CID 116529549

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide (CID 116530328) is 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide is Cc1cccnc1CNS(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is KVEHICYYGFWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2S/c1-8-3-2-4-17-12(8)7-18-21(19,20)13-6-11(16)9(14)5-10(13)15/h2-6,18H,7,16H2,1H3.
What are the key properties of 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 374.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N-[(3-methyl-2-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 116530328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).