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

C14H23BrN2O2S — CID 106058095

IUPAC2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(CNCC)ccc1Br
InChIInChI=1S/C14H23BrN2O2S/c1-3-5-6-9-17-20(18,19)14-10-12(11-16-4-2)7-8-13(14)15/h7-8,10,16-17H,3-6,9,11H2,1-2H3
InChIKeyYNDRMKCUAITNIJ-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.03
Rot. Bonds9

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

2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide (PubChem CID 106058095) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
PubChem CID106058095
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC Name2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc(CNCC)ccc1Br
InChIInChI=1S/C14H23BrN2O2S/c1-3-5-6-9-17-20(18,19)14-10-12(11-16-4-2)7-8-13(14)15/h7-8,10,16-17H,3-6,9,11H2,1-2H3
InChIKeyYNDRMKCUAITNIJ-UHFFFAOYSA-N
XLogP3.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.03
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)-3-methyl-N-pentylbenzenesulfonamide
CID 106058377
2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
CID 106032753
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
2-bromo-5-(ethylaminomethyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 106071847
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
N-[2-(dimethylamino)ethyl]-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 106032666
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
2-bromo-N-[2-(ethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 119973707

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide?
The IUPAC name of 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide (CID 106058095) is 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide?
The canonical SMILES for 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cc(CNCC)ccc1Br.
What is the InChIKey of 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide?
The InChIKey is YNDRMKCUAITNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-3-5-6-9-17-20(18,19)14-10-12(11-16-4-2)7-8-13(14)15/h7-8,10,16-17H,3-6,9,11H2,1-2H3.
What are the key properties of 2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide?
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.03, 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)-N-pentylbenzenesulfonamide is sourced from PubChem (CID 106058095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).