3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide

C15H17BrN2O2S — CID 79885294

IUPAC3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C15H17BrN2O2S/c1-10-6-14(17)11(2)15(7-10)21(19,20)18-9-12-4-3-5-13(16)8-12/h3-8,18H,9,17H2,1-2H3
InChIKeyGZPJCXYSOFGQNC-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.13
Rot. Bonds4

About 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide

3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 79885294) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
PubChem CID79885294
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NCc2cccc(Br)c2)c1
InChIInChI=1S/C15H17BrN2O2S/c1-10-6-14(17)11(2)15(7-10)21(19,20)18-9-12-4-3-5-13(16)8-12/h3-8,18H,9,17H2,1-2H3
InChIKeyGZPJCXYSOFGQNC-UHFFFAOYSA-N
XLogP3.13
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.13
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

3-amino-N-[(3-chlorophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79885283
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
3-amino-2-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 60902763
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 61400854
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2,5-dimethylbenzenesulfonamide
CID 106006813
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
CID 61400840
4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804872
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
3-amino-N-(2-methoxy-2-methylpropyl)-2,5-dimethylbenzenesulfonamide
CID 104758528
3-amino-N-(4-bromo-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 79884837
3-amino-2,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 79888991
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide (CID 79885294) is 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)NCc2cccc(Br)c2)c1.
What is the InChIKey of 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is GZPJCXYSOFGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-10-6-14(17)11(2)15(7-10)21(19,20)18-9-12-4-3-5-13(16)8-12/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide?
3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 79885294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).