N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide

C12H20N2O3S — CID 55170956

IUPACN-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide
SMILESCCN(c1ccccc1N)S(=O)(=O)CCCOC
InChIInChI=1S/C12H20N2O3S/c1-3-14(12-8-5-4-7-11(12)13)18(15,16)10-6-9-17-2/h4-5,7-8H,3,6,9-10,13H2,1-2H3
InChIKeyOQKBLMNWDPSMFE-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.46
Rot. Bonds7

About N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide

N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide (PubChem CID 55170956) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide
PubChem CID55170956
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide
SMILESCCN(c1ccccc1N)S(=O)(=O)CCCOC
InChIInChI=1S/C12H20N2O3S/c1-3-14(12-8-5-4-7-11(12)13)18(15,16)10-6-9-17-2/h4-5,7-8H,3,6,9-10,13H2,1-2H3
InChIKeyOQKBLMNWDPSMFE-UHFFFAOYSA-N
XLogP1.46
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.46
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)-N-ethyl-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide (CID 55170956) is N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide is CCN(c1ccccc1N)S(=O)(=O)CCCOC.
What is the InChIKey of N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
The InChIKey is OQKBLMNWDPSMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-14(12-8-5-4-7-11(12)13)18(15,16)10-6-9-17-2/h4-5,7-8H,3,6,9-10,13H2,1-2H3.
What are the key properties of N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide?
N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-N-ethyl-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 55170956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).