N-[2-(benzenesulfonyl)ethyl]propan-1-amine

C11H17NO2S — CID 57300593

IUPACN-[2-(benzenesulfonyl)ethyl]propan-1-amine
SMILESCCCNCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H17NO2S/c1-2-8-12-9-10-15(13,14)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyIFFJZHIHFZNIEN-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.46
Rot. Bonds6

About N-[2-(benzenesulfonyl)ethyl]propan-1-amine

N-[2-(benzenesulfonyl)ethyl]propan-1-amine (PubChem CID 57300593) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]propan-1-amine
PubChem CID57300593
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC NameN-[2-(benzenesulfonyl)ethyl]propan-1-amine
SMILESCCCNCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H17NO2S/c1-2-8-12-9-10-15(13,14)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyIFFJZHIHFZNIEN-UHFFFAOYSA-N
XLogP1.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(benzenesulfonyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]propan-1-amine (CID 57300593) is N-[2-(benzenesulfonyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]propan-1-amine is CCCNCCS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]propan-1-amine?
The InChIKey is IFFJZHIHFZNIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-8-12-9-10-15(13,14)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]propan-1-amine?
N-[2-(benzenesulfonyl)ethyl]propan-1-amine has a molecular weight of 227.33 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]propan-1-amine is sourced from PubChem (CID 57300593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).