4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide

C13H20BrNO2S — CID 65482594

IUPAC4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H20BrNO2S/c1-4-15(10-11(2)3)18(16,17)13-7-5-12(9-14)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyUOHJZUOERVIAFO-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.25
Rot. Bonds6

About 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide

4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 65482594) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID65482594
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H20BrNO2S/c1-4-15(10-11(2)3)18(16,17)13-7-5-12(9-14)6-8-13/h5-8,11H,4,9-10H2,1-3H3
InChIKeyUOHJZUOERVIAFO-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.25
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-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509
4-ethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 19682262
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 65482217
4-(bromomethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995889
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240
4-(bromomethyl)-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 65480815
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
N-ethyl-4-(ethylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 79479965
3-N-ethyl-3-N-(2-methylpropyl)benzene-1,3-disulfonamide
CID 43274039
4-(bromomethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 65480215
[4-(diethylsulfamoyl)phenyl]methylazanium
CID 7129046

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide (CID 65482594) is 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide is CCN(CC(C)C)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is UOHJZUOERVIAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-4-15(10-11(2)3)18(16,17)13-7-5-12(9-14)6-8-13/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide?
4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 334.28 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-ethyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 65482594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).