2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide

C15H25BrN2O2S — CID 106058377

IUPAC2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(CNCC)cc(C)c1Br
InChIInChI=1S/C15H25BrN2O2S/c1-4-6-7-8-18-21(19,20)14-10-13(11-17-5-2)9-12(3)15(14)16/h9-10,17-18H,4-8,11H2,1-3H3
InChIKeyLUYZHLFSRSUBOZ-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.34
Rot. Bonds9

About 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide

2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide (PubChem CID 106058377) has the molecular formula C15H25BrN2O2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
PubChem CID106058377
Molecular FormulaC15H25BrN2O2S
Molecular Weight377.35 g/mol
Exact Mass376.08
IUPAC Name2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(CNCC)cc(C)c1Br
InChIInChI=1S/C15H25BrN2O2S/c1-4-6-7-8-18-21(19,20)14-10-13(11-17-5-2)9-12(3)15(14)16/h9-10,17-18H,4-8,11H2,1-3H3
InChIKeyLUYZHLFSRSUBOZ-UHFFFAOYSA-N
XLogP3.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
CID 106024958
2-bromo-5-(ethylaminomethyl)-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031579
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentan-3-ylbenzenesulfonamide
CID 106032235
2-bromo-5-(ethylaminomethyl)-3-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030105
2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106054095
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
CID 114364335
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114365770

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide (CID 106058377) is 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cc(CNCC)cc(C)c1Br.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide?
The InChIKey is LUYZHLFSRSUBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2S/c1-4-6-7-8-18-21(19,20)14-10-13(11-17-5-2)9-12(3)15(14)16/h9-10,17-18H,4-8,11H2,1-3H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide?
2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide has a molecular weight of 377.35 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(ethylaminomethyl)-3-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 106058377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).