3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide

C13H20BrNO3S2 — CID 2286353

IUPAC3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Br
InChIInChI=1S/C13H20BrNO3S2/c1-13(2,3)19-8-7-15-20(16,17)10-5-6-12(18-4)11(14)9-10/h5-6,9,15H,7-8H2,1-4H3
InChIKeyRIZLQVRHGTVYRK-UHFFFAOYSA-N
MW382.35 g/mol
LogP3.27
Rot. Bonds6

About 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide

3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide (PubChem CID 2286353) has the molecular formula C13H20BrNO3S2 and a molecular weight of 382.35 g/mol. Its IUPAC name is 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide
PubChem CID2286353
Molecular FormulaC13H20BrNO3S2
Molecular Weight382.35 g/mol
Exact Mass381.01
IUPAC Name3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Br
InChIInChI=1S/C13H20BrNO3S2/c1-13(2,3)19-8-7-15-20(16,17)10-5-6-12(18-4)11(14)9-10/h5-6,9,15H,7-8H2,1-4H3
InChIKeyRIZLQVRHGTVYRK-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(tert-butylthio)ethyl]-4-methoxybenzenesulfonamide
CID 2271711
3-bromo-4-methoxy-N-{2-[(3-methylbenzyl)thio]ethyl}benzenesulfonamide
CID 2289395
3-bromo-N-[2-(diethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 2442102
3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 880441
5-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 935464
3-bromo-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 765790
4-bromo-N-ethyl-3-methoxybenzenesulfonamide
CID 850060
3-bromo-4-methoxy-N-{2-[(2-methylbenzyl)thio]ethyl}benzenesulfonamide
CID 2175550
3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 28384691
3-bromo-4-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 2570724
3-bromo-N-cycloheptyl-4-methoxybenzenesulfonamide
CID 1306808
3-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 1319888

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide (CID 2286353) is 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
The InChIKey is RIZLQVRHGTVYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S2/c1-13(2,3)19-8-7-15-20(16,17)10-5-6-12(18-4)11(14)9-10/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide?
3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide has a molecular weight of 382.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-tert-butylsulfanylethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2286353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).