3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide

C15H17BrN2O2S — CID 66474654

IUPAC3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
SMILESCc1cc(CNCc2cccc(S(N)(=O)=O)c2)ccc1Br
InChIInChI=1S/C15H17BrN2O2S/c1-11-7-13(5-6-15(11)16)10-18-9-12-3-2-4-14(8-12)21(17,19)20/h2-8,18H,9-10H2,1H3,(H2,17,19,20)
InChIKeyJYCXXMLANGEPPD-UHFFFAOYSA-N
MW369.28 g/mol
LogP2.69
Rot. Bonds5

About 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide

3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide (PubChem CID 66474654) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
PubChem CID66474654
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
SMILESCc1cc(CNCc2cccc(S(N)(=O)=O)c2)ccc1Br
InChIInChI=1S/C15H17BrN2O2S/c1-11-7-13(5-6-15(11)16)10-18-9-12-3-2-4-14(8-12)21(17,19)20/h2-8,18H,9-10H2,1H3,(H2,17,19,20)
InChIKeyJYCXXMLANGEPPD-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 54927107
3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide
CID 54927129
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
N-[(4-bromo-3-methylphenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 66472041
3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 61319103
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]benzenesulfonamide
CID 66415356
3-[[(5-chlorofuran-2-yl)methylamino]methyl]benzenesulfonamide
CID 60859954
3-[[(1-methylpyrrol-2-yl)methylamino]methyl]benzenesulfonamide
CID 62131867
3-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 60857834
3-[(pentan-3-ylamino)methyl]benzenesulfonamide
CID 54927067
3-[(octylamino)methyl]benzenesulfonamide
CID 60860115

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide (CID 66474654) is 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide is Cc1cc(CNCc2cccc(S(N)(=O)=O)c2)ccc1Br.
What is the InChIKey of 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide?
The InChIKey is JYCXXMLANGEPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-11-7-13(5-6-15(11)16)10-18-9-12-3-2-4-14(8-12)21(17,19)20/h2-8,18H,9-10H2,1H3,(H2,17,19,20).
What are the key properties of 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide?
3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide has a molecular weight of 369.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 66474654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).