N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine

C13H20ClNO3S — CID 103603111

IUPACN-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO3S/c1-2-18-10-3-8-15-9-11-19(16,17)13-6-4-12(14)5-7-13/h4-7,15H,2-3,8-11H2,1H3
InChIKeyNOQIKEYPENCBFA-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.13
Rot. Bonds9

About N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine

N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine (PubChem CID 103603111) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine
PubChem CID103603111
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO3S/c1-2-18-10-3-8-15-9-11-19(16,17)13-6-4-12(14)5-7-13/h4-7,15H,2-3,8-11H2,1H3
InChIKeyNOQIKEYPENCBFA-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.13
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-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine (CID 103603111) is N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine is CCOCCCNCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine?
The InChIKey is NOQIKEYPENCBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-2-18-10-3-8-15-9-11-19(16,17)13-6-4-12(14)5-7-13/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine?
N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine has a molecular weight of 305.83 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 103603111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).