5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide

C14H14BrFN2O2S — CID 79898632

IUPAC5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-9-13(16)6-12(17)7-14(9)21(19,20)18-8-10-2-4-11(15)5-3-10/h2-7,18H,8,17H2,1H3
InChIKeyGXESIEMOXHZVQM-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.96
Rot. Bonds4

About 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide

5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 79898632) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide
PubChem CID79898632
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-9-13(16)6-12(17)7-14(9)21(19,20)18-8-10-2-4-11(15)5-3-10/h2-7,18H,8,17H2,1H3
InChIKeyGXESIEMOXHZVQM-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

5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
4-amino-2,6-difluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 60985509
5-amino-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79897066
3-amino-N-[(4-bromophenyl)methyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421126
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
N-[(4-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 46203552
5-amino-2-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107229561
4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274893
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
5-amino-2-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107229551
2-amino-5-bromo-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 60986118

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide (CID 79898632) is 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is GXESIEMOXHZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-13(16)6-12(17)7-14(9)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 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide?
5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-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 5-amino-N-[(4-bromophenyl)methyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 79898632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).