3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

C13H19Cl2NO2S — CID 107091072

IUPAC3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO2S/c1-5-13(2,3)16(4)19(17,18)11-7-6-10(9-14)12(15)8-11/h6-8H,5,9H2,1-4H3
InChIKeySWJMEQIAXKXVRE-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.89
Rot. Bonds5

About 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 107091072) has the molecular formula C13H19Cl2NO2S and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID107091072
Molecular FormulaC13H19Cl2NO2S
Molecular Weight324.27 g/mol
Exact Mass323.05
IUPAC Name3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NO2S/c1-5-13(2,3)16(4)19(17,18)11-7-6-10(9-14)12(15)8-11/h6-8H,5,9H2,1-4H3
InChIKeySWJMEQIAXKXVRE-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090975
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
2-hydroxy-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983665
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983001
N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107091030
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 105118375
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
2-amino-4,6-dichloro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 63982210

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 107091072) is 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)N(C)S(=O)(=O)c1ccc(CCl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is SWJMEQIAXKXVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2S/c1-5-13(2,3)16(4)19(17,18)11-7-6-10(9-14)12(15)8-11/h6-8H,5,9H2,1-4H3.
What are the key properties of 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 324.27 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 107091072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).