N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide

C13H22N2O3S — CID 106058738

IUPACN-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C13H22N2O3S/c1-3-8-14-9-10-19(16,17)15-11-12-4-6-13(18-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyNEOGMWAXJQYRND-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.11
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide

N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide (PubChem CID 106058738) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide
PubChem CID106058738
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C13H22N2O3S/c1-3-8-14-9-10-19(16,17)15-11-12-4-6-13(18-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3
InChIKeyNEOGMWAXJQYRND-UHFFFAOYSA-N
XLogP1.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106058733
N-[(4-methoxyphenyl)methylsulfamoyl]propan-1-amine
CID 110410258
4-[(4-methoxyphenyl)methylsulfamoyl]butanoic acid
CID 28513568
4-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]butane-1-sulfonamide
CID 106058743
N-[(4-bromophenyl)methyl]-2-(ethylamino)ethanesulfonamide
CID 54973910
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[(dipropylsulfamoylamino)methyl]-4-methoxybenzene
CID 46406417
2-(2-aminoethylamino)-N-[(4-methylphenyl)methyl]ethanesulfonamide
CID 102359293
N-ethyl-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethanesulfonamide
CID 103901936
2-(4-methoxyphenoxy)-N-(pyridin-4-ylmethyl)ethanesulfonamide
CID 90518392
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide (CID 106058738) is N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide is CCCNCCS(=O)(=O)NCc1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide?
The InChIKey is NEOGMWAXJQYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-8-14-9-10-19(16,17)15-11-12-4-6-13(18-2)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide?
N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(propylamino)ethanesulfonamide is sourced from PubChem (CID 106058738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).