N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide

C14H14BrFN2O2S — CID 103110634

IUPACN-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
SMILESCc1c(N)cccc1CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN2O2S/c1-9-10(3-2-4-13(9)17)8-18-21(19,20)14-6-5-11(15)7-12(14)16/h2-7,18H,8,17H2,1H3
InChIKeyZQEWTROAOHILOX-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.96
Rot. Bonds4

About N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide

N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide (PubChem CID 103110634) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
PubChem CID103110634
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
SMILESCc1c(N)cccc1CNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN2O2S/c1-9-10(3-2-4-13(9)17)8-18-21(19,20)14-6-5-11(15)7-12(14)16/h2-7,18H,8,17H2,1H3
InChIKeyZQEWTROAOHILOX-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253
N-[(3-amino-2-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 103110630
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-2-fluorobenzenesulfonamide
CID 116528774
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
2-amino-5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzenesulfonamide
CID 61298867
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
N-[(3-amino-2-methylphenyl)methyl]-3-bromothiophene-2-sulfonamide
CID 103110455
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide (CID 103110634) is N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide is Cc1c(N)cccc1CNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
The InChIKey is ZQEWTROAOHILOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-10(3-2-4-13(9)17)8-18-21(19,20)14-6-5-11(15)7-12(14)16/h2-7,18H,8,17H2,1H3.
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 103110634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).