3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide

C15H23BrClNO2S — CID 81480810

IUPAC3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H23BrClNO2S/c1-10-13(16)7-12(9-17)8-14(10)21(19,20)18(6)11(2)15(3,4)5/h7-8,11H,9H2,1-6H3
InChIKeyFOCWHUXEELKRKP-UHFFFAOYSA-N
MW396.78 g/mol
LogP4.55
Rot. Bonds4

About 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide

3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide (PubChem CID 81480810) has the molecular formula C15H23BrClNO2S and a molecular weight of 396.78 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
PubChem CID81480810
Molecular FormulaC15H23BrClNO2S
Molecular Weight396.78 g/mol
Exact Mass395.03
IUPAC Name3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H23BrClNO2S/c1-10-13(16)7-12(9-17)8-14(10)21(19,20)18(6)11(2)15(3,4)5/h7-8,11H,9H2,1-6H3
InChIKeyFOCWHUXEELKRKP-UHFFFAOYSA-N
XLogP4.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 54.55
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,2-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81487750
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
CID 81488575
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81488130
2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 55029369
4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 63420640
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 65479619
3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107402760
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 81488572
4-bromo-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 42955212
3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701357
2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920066

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide (CID 81480810) is 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide is Cc1c(Br)cc(CCl)cc1S(=O)(=O)N(C)C(C)C(C)(C)C.
What is the InChIKey of 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide?
The InChIKey is FOCWHUXEELKRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO2S/c1-10-13(16)7-12(9-17)8-14(10)21(19,20)18(6)11(2)15(3,4)5/h7-8,11H,9H2,1-6H3.
What are the key properties of 3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide?
3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide has a molecular weight of 396.78 g/mol, XLogP of 4.55, 4 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-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 81480810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).