4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide

C12H18BrNO2S2 — CID 115662743

IUPAC4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2S2/c1-3-17-9-8-10(2)14-18(15,16)12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyXHNBHMIHSJHTJL-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.26
Rot. Bonds7

About 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide

4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115662743) has the molecular formula C12H18BrNO2S2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115662743
Molecular FormulaC12H18BrNO2S2
Molecular Weight352.32 g/mol
Exact Mass351.00
IUPAC Name4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO2S2/c1-3-17-9-8-10(2)14-18(15,16)12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyXHNBHMIHSJHTJL-UHFFFAOYSA-N
XLogP3.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
4-bromo-N-hexan-2-ylbenzenesulfonamide
CID 55050164
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
4-bromo-N-[(2R)-6-methylheptan-2-yl]benzenesulfonamide
CID 2289585
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 115690382
5-(4-ethylsulfanylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 114614743
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
6-[(4-bromophenyl)sulfonylamino]-2-methylheptanoic acid
CID 65284826

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide (CID 115662743) is 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is XHNBHMIHSJHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S2/c1-3-17-9-8-10(2)14-18(15,16)12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide?
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 352.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115662743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).