2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide

C13H20Cl2N2O2S2 — CID 106080815

IUPAC2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC(C)(C)SC)c(Cl)cc1Cl
InChIInChI=1S/C13H20Cl2N2O2S2/c1-13(2,20-4)8-17-21(18,19)12-5-9(7-16-3)10(14)6-11(12)15/h5-6,16-17H,7-8H2,1-4H3
InChIKeyZZCFGOVYULEBDF-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.13
Rot. Bonds7

About 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide

2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106080815) has the molecular formula C13H20Cl2N2O2S2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106080815
Molecular FormulaC13H20Cl2N2O2S2
Molecular Weight371.36 g/mol
Exact Mass370.03
IUPAC Name2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC(C)(C)SC)c(Cl)cc1Cl
InChIInChI=1S/C13H20Cl2N2O2S2/c1-13(2,20-4)8-17-21(18,19)12-5-9(7-16-3)10(14)6-11(12)15/h5-6,16-17H,7-8H2,1-4H3
InChIKeyZZCFGOVYULEBDF-UHFFFAOYSA-N
XLogP3.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093164
2,4-dichloro-5-(methylaminomethyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028399
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-5-(methylaminomethyl)benzenesulfonamide
CID 106083219
5-(aminomethyl)-2-ethyl-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080861
5-(aminomethyl)-2,4-dichloro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077788
N-(2,2-dimethylbutyl)-2,4-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 103465956
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080886
4-hydrazinyl-2,6-dimethyl-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 107328146
2,4-dichloro-5-(ethylaminomethyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 106074981
2,4-dichloro-5-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 65107865
N-[(2,4-dichlorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664557
N-(2-methyl-2-methylsulfanylpropyl)methanesulfonamide
CID 115663349

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide (CID 106080815) is 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC(C)(C)SC)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is ZZCFGOVYULEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S2/c1-13(2,20-4)8-17-21(18,19)12-5-9(7-16-3)10(14)6-11(12)15/h5-6,16-17H,7-8H2,1-4H3.
What are the key properties of 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide?
2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 371.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106080815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).