4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide

C13H20BrNO3S — CID 65480429

IUPAC4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H20BrNO3S/c1-2-3-9-18-10-8-15-19(16,17)13-6-4-12(11-14)5-7-13/h4-7,15H,2-3,8-11H2,1H3
InChIKeySUPUZNPTZMJBGN-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.68
Rot. Bonds9

About 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide

4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide (PubChem CID 65480429) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide
PubChem CID65480429
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide
SMILESCCCCOCCNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H20BrNO3S/c1-2-3-9-18-10-8-15-19(16,17)13-6-4-12(11-14)5-7-13/h4-7,15H,2-3,8-11H2,1H3
InChIKeySUPUZNPTZMJBGN-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoethoxy)ethyl]-4-propylbenzenesulfonamide
CID 113271420
N-(3-butoxypropyl)-4-hexylbenzenesulfonamide
CID 84556936
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-ethylbenzenesulfonamide
CID 110425143
N-[3-(2-aminoethoxy)propyl]-4-propylbenzenesulfonamide
CID 106308170
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
4-ethyl-N-(2-phenylmethoxyethyl)benzenesulfonamide
CID 139969428
N-[2-[(4-chlorophenyl)methoxy]ethyl]-4-propylbenzenesulfonamide
CID 139969449
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide (CID 65480429) is 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide is CCCCOCCNS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide?
The InChIKey is SUPUZNPTZMJBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-2-3-9-18-10-8-15-19(16,17)13-6-4-12(11-14)5-7-13/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide?
4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-butoxyethyl)benzenesulfonamide is sourced from PubChem (CID 65480429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).