2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide

C13H21BrN2O2S — CID 106058201

IUPAC2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(CNC)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-3-4-5-8-16-19(17,18)13-7-6-11(10-15-2)9-12(13)14/h6-7,9,15-16H,3-5,8,10H2,1-2H3
InChIKeyFBLGXGWUYCMFAX-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.64
Rot. Bonds8

About 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide

2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide (PubChem CID 106058201) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
PubChem CID106058201
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(CNC)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-3-4-5-8-16-19(17,18)13-7-6-11(10-15-2)9-12(13)14/h6-7,9,15-16H,3-5,8,10H2,1-2H3
InChIKeyFBLGXGWUYCMFAX-UHFFFAOYSA-N
XLogP2.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.64
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

N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106066538
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092876
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide?
The IUPAC name of 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide (CID 106058201) is 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1ccc(CNC)cc1Br.
What is the InChIKey of 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide?
The InChIKey is FBLGXGWUYCMFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-3-4-5-8-16-19(17,18)13-7-6-11(10-15-2)9-12(13)14/h6-7,9,15-16H,3-5,8,10H2,1-2H3.
What are the key properties of 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide?
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide is sourced from PubChem (CID 106058201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).