3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide

C15H17BrN2O2S — CID 115328805

IUPAC3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C15H17BrN2O2S/c1-11-5-3-4-6-12(11)10-18(2)21(19,20)13-7-8-14(16)15(17)9-13/h3-9H,10,17H2,1-2H3
InChIKeyGJWDYEPAGXXCMU-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.16
Rot. Bonds4

About 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide

3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide (PubChem CID 115328805) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
PubChem CID115328805
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccccc1CN(C)S(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C15H17BrN2O2S/c1-11-5-3-4-6-12(11)10-18(2)21(19,20)13-7-8-14(16)15(17)9-13/h3-9H,10,17H2,1-2H3
InChIKeyGJWDYEPAGXXCMU-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-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 17410036
3-N-methyl-3-N-[(2-methylphenyl)methyl]benzene-1,3-disulfonamide
CID 31070038
2,5-dibromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 30328697
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698
5-bromo-N,4-dimethyl-N-[(2-methylphenyl)methyl]thiophene-2-sulfonamide
CID 79994649
3-amino-N-[(3-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 61128007
3-amino-4-bromo-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 115329228
3-amino-N-benzyl-4-ethyl-N-methylbenzenesulfonamide
CID 43257998
3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 113288382
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 61094065
3-amino-4-bromo-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 115329450
4-bromo-N-[(2-chlorophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697187

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide (CID 115328805) is 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide is Cc1ccccc1CN(C)S(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is GJWDYEPAGXXCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11-5-3-4-6-12(11)10-18(2)21(19,20)13-7-8-14(16)15(17)9-13/h3-9H,10,17H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide?
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide 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-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 115328805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).