3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide

C13H21BrN2O2S2 — CID 114380322

IUPAC3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H21BrN2O2S2/c1-4-19-6-5-9(2)16-20(17,18)13-8-11(14)7-12(15)10(13)3/h7-9,16H,4-6,15H2,1-3H3
InChIKeyIOIHAOYIHNMUTC-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.15
Rot. Bonds7

About 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide

3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 114380322) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
PubChem CID114380322
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC Name3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H21BrN2O2S2/c1-4-19-6-5-9(2)16-20(17,18)13-8-11(14)7-12(15)10(13)3/h7-9,16H,4-6,15H2,1-3H3
InChIKeyIOIHAOYIHNMUTC-UHFFFAOYSA-N
XLogP3.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-2-methyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380197
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 114380177
3-amino-5-bromo-2-methyl-N-(1-methylsulfinylpropan-2-yl)benzenesulfonamide
CID 114380223
5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 115690382
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 106084683
2-[(3-amino-5-bromo-2-methylphenyl)sulfonylamino]-N-methylpropanamide
CID 114379316
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide (CID 114380322) is 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is IOIHAOYIHNMUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-4-19-6-5-9(2)16-20(17,18)13-8-11(14)7-12(15)10(13)3/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 381.36 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114380322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).