3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide

C13H12BrFN2O2S — CID 106087505

IUPAC3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)Nc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-12-5-4-10(15)7-13(12)17-20(18,19)11-3-1-2-9(6-11)8-16/h1-7,17H,8,16H2
InChIKeyWADYNIZXERUABH-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.85
Rot. Bonds4

About 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide

3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide (PubChem CID 106087505) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide
PubChem CID106087505
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide
SMILESNCc1cccc(S(=O)(=O)Nc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-12-5-4-10(15)7-13(12)17-20(18,19)11-3-1-2-9(6-11)8-16/h1-7,17H,8,16H2
InChIKeyWADYNIZXERUABH-UHFFFAOYSA-N
XLogP2.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-(2-bromo-5-fluorophenyl)methanesulfonamide
CID 106087470
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
3-(aminomethyl)-N-(2-bromo-3-methylphenyl)benzenesulfonamide
CID 106073882
4-(aminomethyl)-N-(2,5-dibromophenyl)benzenesulfonamide
CID 61468511
N-(2-bromo-5-fluorophenyl)-3-(1-hydroxyethyl)benzenesulfonamide
CID 107629533
5-(aminomethyl)-N-(2-bromo-5-fluorophenyl)pyridine-2-sulfonamide
CID 106087539
3-amino-N-(2-bromo-5-fluorophenyl)-4-hydroxybenzenesulfonamide
CID 107624656
N-(2-bromo-5-fluorophenyl)-4-propylbenzenesulfonamide
CID 107640872
3-(aminomethyl)-N-(5-bromo-6-methyl-2-pyridinyl)benzenesulfonamide
CID 106070385
4-(aminomethyl)-N-(2,5-dibromophenyl)-2-fluorobenzenesulfonamide
CID 106007285
N-(2,5-difluorophenyl)-3-fluorobenzenesulfonamide
CID 8500597
N-(2-bromo-5-fluorophenyl)-2,5-difluorobenzenesulfonamide
CID 103752869

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide (CID 106087505) is 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide is NCc1cccc(S(=O)(=O)Nc2cc(F)ccc2Br)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide?
The InChIKey is WADYNIZXERUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-12-5-4-10(15)7-13(12)17-20(18,19)11-3-1-2-9(6-11)8-16/h1-7,17H,8,16H2.
What are the key properties of 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide?
3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-bromo-5-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 106087505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).