N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide

C14H24N2O3S — CID 44602031

IUPACN-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide
SMILESCCCCNS(=O)(=O)CCNCc1ccccc1OC
InChIInChI=1S/C14H24N2O3S/c1-3-4-9-16-20(17,18)11-10-15-12-13-7-5-6-8-14(13)19-2/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyJRLYLHYVQYXNRK-UHFFFAOYSA-N
MW300.42 g/mol
LogP1.50
Rot. Bonds10

About N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide

N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide (PubChem CID 44602031) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide
PubChem CID44602031
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC NameN-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide
SMILESCCCCNS(=O)(=O)CCNCc1ccccc1OC
InChIInChI=1S/C14H24N2O3S/c1-3-4-9-16-20(17,18)11-10-15-12-13-7-5-6-8-14(13)19-2/h5-8,15-16H,3-4,9-12H2,1-2H3
InChIKeyJRLYLHYVQYXNRK-UHFFFAOYSA-N
XLogP1.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide?
The IUPAC name of N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide (CID 44602031) is N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide is CCCCNS(=O)(=O)CCNCc1ccccc1OC.
What is the InChIKey of N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide?
The InChIKey is JRLYLHYVQYXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-3-4-9-16-20(17,18)11-10-15-12-13-7-5-6-8-14(13)19-2/h5-8,15-16H,3-4,9-12H2,1-2H3.
What are the key properties of N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide?
N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide has a molecular weight of 300.42 g/mol, XLogP of 1.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-methoxyphenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 44602031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).