3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide

C14H14BrFN2O2S — CID 115421126

IUPAC3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(Br)cc2)cc(N)c1F
InChIInChI=1S/C14H14BrFN2O2S/c1-9-6-12(7-13(17)14(9)16)21(19,20)18-8-10-2-4-11(15)5-3-10/h2-7,18H,8,17H2,1H3
InChIKeyUMVIGVUCIPXVFA-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.96
Rot. Bonds4

About 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide

3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 115421126) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
PubChem CID115421126
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc(Br)cc2)cc(N)c1F
InChIInChI=1S/C14H14BrFN2O2S/c1-9-6-12(7-13(17)14(9)16)21(19,20)18-8-10-2-4-11(15)5-3-10/h2-7,18H,8,17H2,1H3
InChIKeyUMVIGVUCIPXVFA-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'}

Analyze 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-fluoro-5-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 115421305
3-amino-N-(4-bromophenyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421089
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
3-amino-N-[2-(diethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421066
3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
3-amino-4-fluoro-5-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 115421303
3-amino-4-fluoro-5-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333389
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898632
N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide (CID 115421126) is 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccc(Br)cc2)cc(N)c1F.
What is the InChIKey of 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is UMVIGVUCIPXVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-6-12(7-13(17)14(9)16)21(19,20)18-8-10-2-4-11(15)5-3-10/h2-7,18H,8,17H2,1H3.
What are the key properties of 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide?
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide 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 3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 115421126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).