2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

C14H23BrN2O2S2 — CID 106082274

IUPAC2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCCC(C)SC)c(Br)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-4-16-10-12-5-6-14(13(15)9-12)21(18,19)17-8-7-11(2)20-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyQJFXVFKULGFIKY-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.98
Rot. Bonds9

About 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide

2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106082274) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106082274
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC Name2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCCC(C)SC)c(Br)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-4-16-10-12-5-6-14(13(15)9-12)21(18,19)17-8-7-11(2)20-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyQJFXVFKULGFIKY-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)thiophene-2-sulfonamide
CID 106082258
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-hydroxy-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 113494155
2-bromo-3-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082311
5-bromo-2-methyl-N-(3-methylsulfanylbutyl)thiophene-3-sulfonamide
CID 115690352
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
N-(3-methylsulfanylbutyl)-5-(propylaminomethyl)pyridine-2-sulfonamide
CID 106082285

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 106082274) is 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCCC(C)SC)c(Br)c1.
What is the InChIKey of 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is QJFXVFKULGFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-4-16-10-12-5-6-14(13(15)9-12)21(18,19)17-8-7-11(2)20-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 395.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106082274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).