4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide

C15H26N2O2S — CID 63003905

IUPAC4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCCCC(C)C)cc1
InChIInChI=1S/C15H26N2O2S/c1-4-16-12-14-7-9-15(10-8-14)20(18,19)17-11-5-6-13(2)3/h7-10,13,16-17H,4-6,11-12H2,1-3H3
InChIKeyXUNNTCJLWRGRLE-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.51
Rot. Bonds9

About 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide

4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide (PubChem CID 63003905) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
PubChem CID63003905
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCCCC(C)C)cc1
InChIInChI=1S/C15H26N2O2S/c1-4-16-12-14-7-9-15(10-8-14)20(18,19)17-11-5-6-13(2)3/h7-10,13,16-17H,4-6,11-12H2,1-3H3
InChIKeyXUNNTCJLWRGRLE-UHFFFAOYSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.51
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

4-(ethylamino)-N-(4-methylpentyl)benzenesulfonamide
CID 63002794
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
CID 107818586
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
4-[1-(ethylamino)ethyl]-N-(4-methylpentyl)benzenesulfonamide
CID 63004765
2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
4-(ethylaminomethyl)-N-hexan-2-ylbenzenesulfonamide
CID 62199697
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
CID 82550554
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 43605984
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-(ethylaminomethyl)benzenesulfonamide
CID 62980477

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide?
The IUPAC name of 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide (CID 63003905) is 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide.
What is the SMILES notation for 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide?
The canonical SMILES for 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCCCC(C)C)cc1.
What is the InChIKey of 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide?
The InChIKey is XUNNTCJLWRGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-4-16-12-14-7-9-15(10-8-14)20(18,19)17-11-5-6-13(2)3/h7-10,13,16-17H,4-6,11-12H2,1-3H3.
What are the key properties of 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide?
4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide has a molecular weight of 298.45 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide is sourced from PubChem (CID 63003905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).