3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide

C14H21BrClNO2S — CID 81487750

IUPAC3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C14H21BrClNO2S/c1-5-6-10(2)17(4)20(18,19)14-8-12(9-16)7-13(15)11(14)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMRBDPXTWSALMKO-UHFFFAOYSA-N
MW382.75 g/mol
LogP4.31
Rot. Bonds6

About 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide

3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 81487750) has the molecular formula C14H21BrClNO2S and a molecular weight of 382.75 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID81487750
Molecular FormulaC14H21BrClNO2S
Molecular Weight382.75 g/mol
Exact Mass381.02
IUPAC Name3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C14H21BrClNO2S/c1-5-6-10(2)17(4)20(18,19)14-8-12(9-16)7-13(15)11(14)3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyMRBDPXTWSALMKO-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 54.31
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-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 81480810
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
CID 81488575
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81488130
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
5-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 65206521
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 81488572
3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107402760
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide (CID 81487750) is 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(CCl)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is MRBDPXTWSALMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2S/c1-5-6-10(2)17(4)20(18,19)14-8-12(9-16)7-13(15)11(14)3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide?
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 382.75 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 81487750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).