N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide

C14H14BrFN2O2S — CID 103828953

IUPACN-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide
SMILESNCc1ccccc1CNS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H14BrFN2O2S/c15-13-6-5-12(7-14(13)16)21(19,20)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,8-9,17H2
InChIKeyIPHMICGKUFKQEE-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.53
Rot. Bonds5

About N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide

N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide (PubChem CID 103828953) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide
PubChem CID103828953
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide
SMILESNCc1ccccc1CNS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C14H14BrFN2O2S/c15-13-6-5-12(7-14(13)16)21(19,20)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,8-9,17H2
InChIKeyIPHMICGKUFKQEE-UHFFFAOYSA-N
XLogP2.53
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromobenzenesulfonamide
CID 62949723
3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 115329072
4-bromo-3-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 107650037
N-(2-amino-2-methylpropyl)-4-bromo-3-fluorobenzenesulfonamide
CID 103829047
4-bromo-N-(2-ethylphenyl)-3-fluorobenzenesulfonamide
CID 97161968
4-bromo-3-fluoro-N-[2-(methylaminomethyl)phenyl]benzenesulfonamide
CID 107650090
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815
4-amino-3-fluoro-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 82843640
2-(aminomethyl)-N-[(2-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 106051903
4-bromo-3-fluoro-N-[2-(hydroxymethyl)phenyl]benzenesulfonamide
CID 107649995
N-[[2-(aminomethyl)phenyl]methyl]-1H-pyrrole-3-sulfonamide
CID 55157164
4-bromo-N-(2-ethylsulfonylethyl)-3-fluorobenzenesulfonamide
CID 113242592

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide (CID 103828953) is N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide is NCc1ccccc1CNS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide?
The InChIKey is IPHMICGKUFKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c15-13-6-5-12(7-14(13)16)21(19,20)18-9-11-4-2-1-3-10(11)8-17/h1-7,18H,8-9,17H2.
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide?
N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103828953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).