N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine

C13H21NO3S — CID 3050836

IUPACN-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine
SMILESCCCCNCCS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H21NO3S/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyVALKNDOQQMSLCT-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.86
Rot. Bonds8

About N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine

N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine (PubChem CID 3050836) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine
PubChem CID3050836
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC NameN-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine
SMILESCCCCNCCS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H21NO3S/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyVALKNDOQQMSLCT-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
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-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine (CID 3050836) is N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine is CCCCNCCS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine?
The InChIKey is VALKNDOQQMSLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-4-9-14-10-11-18(15,16)13-7-5-12(17-2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine?
N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonylethyl]butan-1-amine is sourced from PubChem (CID 3050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).