3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide

C15H17BrN2O2S — CID 61128007

IUPAC3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2cccc(Br)c2)cc1N
InChIInChI=1S/C15H17BrN2O2S/c1-11-6-7-14(9-15(11)17)21(19,20)18(2)10-12-4-3-5-13(16)8-12/h3-9H,10,17H2,1-2H3
InChIKeyJWGIMYSQLDWPGM-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.16
Rot. Bonds4

About 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide

3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 61128007) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID61128007
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2cccc(Br)c2)cc1N
InChIInChI=1S/C15H17BrN2O2S/c1-11-6-7-14(9-15(11)17)21(19,20)18(2)10-12-4-3-5-13(16)8-12/h3-9H,10,17H2,1-2H3
InChIKeyJWGIMYSQLDWPGM-UHFFFAOYSA-N
XLogP3.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(3-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61125461
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 115328805
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
3-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzenesulfonamide
CID 2551092
3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylbenzenesulfonamide
CID 61105388
3-amino-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105920
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
3-amino-N,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
3-amino-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295498
3-bromo-N-(2-bromoethyl)-N-methylbenzenesulfonamide
CID 80668985
N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide (CID 61128007) is 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2cccc(Br)c2)cc1N.
What is the InChIKey of 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is JWGIMYSQLDWPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11-6-7-14(9-15(11)17)21(19,20)18(2)10-12-4-3-5-13(16)8-12/h3-9H,10,17H2,1-2H3.
What are the key properties of 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide?
3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 61128007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).