2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H18Cl3NO2S2 — CID 115988184

IUPAC2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO2S2/c1-4-10(8-20-3)17(2)21(18,19)13-5-9(7-14)11(15)6-12(13)16/h5-6,10H,4,7-8H2,1-3H3
InChIKeyWZDVGODSHKBPCT-UHFFFAOYSA-N
MW390.79 g/mol
LogP4.49
Rot. Bonds7

About 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115988184) has the molecular formula C13H18Cl3NO2S2 and a molecular weight of 390.79 g/mol. Its IUPAC name is 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115988184
Molecular FormulaC13H18Cl3NO2S2
Molecular Weight390.79 g/mol
Exact Mass388.98
IUPAC Name2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO2S2/c1-4-10(8-20-3)17(2)21(18,19)13-5-9(7-14)11(15)6-12(13)16/h5-6,10H,4,7-8H2,1-3H3
InChIKeyWZDVGODSHKBPCT-UHFFFAOYSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988222
5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985232
5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985199
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-bromo-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551441
2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944632
2,4-dichloro-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107402761
N,5-dimethyl-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 112551419
4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985226
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyrimidine-5-sulfonamide
CID 112664023

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115988184) is 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is WZDVGODSHKBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO2S2/c1-4-10(8-20-3)17(2)21(18,19)13-5-9(7-14)11(15)6-12(13)16/h5-6,10H,4,7-8H2,1-3H3.
What are the key properties of 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 390.79 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115988184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).