4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide

C14H22BrNO2S — CID 65479619

IUPAC4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C14H22BrNO2S/c1-11(14(2,3)4)16(5)19(17,18)13-8-6-12(10-15)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeyLPQTUIBYBUQXPC-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.64
Rot. Bonds4

About 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide

4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 65479619) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
PubChem CID65479619
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(N(C)S(=O)(=O)c1ccc(CBr)cc1)C(C)(C)C
InChIInChI=1S/C14H22BrNO2S/c1-11(14(2,3)4)16(5)19(17,18)13-8-6-12(10-15)7-9-13/h6-9,11H,10H2,1-5H3
InChIKeyLPQTUIBYBUQXPC-UHFFFAOYSA-N
XLogP3.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.64
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

4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 107082142
3-amino-N-(3,3-dimethylbutan-2-yl)-4-ethyl-N-methylbenzenesulfonamide
CID 61112938
4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
CID 161423385
4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 65482594
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79186955
3-bromo-5-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 81480810
4-(bromomethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 65480215
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
4-(bromomethyl)-N-[2-(dimethylamino)-3-methylbutyl]benzenesulfonamide
CID 65482009
4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide
CID 65480214
4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43662620
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide (CID 65479619) is 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide is CC(N(C)S(=O)(=O)c1ccc(CBr)cc1)C(C)(C)C.
What is the InChIKey of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is LPQTUIBYBUQXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-11(14(2,3)4)16(5)19(17,18)13-8-6-12(10-15)7-9-13/h6-9,11H,10H2,1-5H3.
What are the key properties of 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide?
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 348.31 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 65479619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).