N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide

C13H22N2O3S — CID 55171150

IUPACN-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide
SMILESCCCN(c1ccccc1N)S(=O)(=O)CCCOC
InChIInChI=1S/C13H22N2O3S/c1-3-9-15(13-8-5-4-7-12(13)14)19(16,17)11-6-10-18-2/h4-5,7-8H,3,6,9-11,14H2,1-2H3
InChIKeySMNPJSBTZIAWIK-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.85
Rot. Bonds8

About N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide

N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide (PubChem CID 55171150) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide
PubChem CID55171150
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide
SMILESCCCN(c1ccccc1N)S(=O)(=O)CCCOC
InChIInChI=1S/C13H22N2O3S/c1-3-9-15(13-8-5-4-7-12(13)14)19(16,17)11-6-10-18-2/h4-5,7-8H,3,6,9-11,14H2,1-2H3
InChIKeySMNPJSBTZIAWIK-UHFFFAOYSA-N
XLogP1.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide?
The IUPAC name of N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide (CID 55171150) is N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide?
The canonical SMILES for N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide is CCCN(c1ccccc1N)S(=O)(=O)CCCOC.
What is the InChIKey of N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide?
The InChIKey is SMNPJSBTZIAWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-9-15(13-8-5-4-7-12(13)14)19(16,17)11-6-10-18-2/h4-5,7-8H,3,6,9-11,14H2,1-2H3.
What are the key properties of N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide?
N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-methoxy-N-propylpropane-1-sulfonamide is sourced from PubChem (CID 55171150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).