N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine

C13H21NO2S — CID 143182357

IUPACN-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine
SMILESC=S(=O)(NCCCCC)c1ccc(OC)cc1
InChIInChI=1S/C13H21NO2S/c1-4-5-6-11-14-17(3,15)13-9-7-12(16-2)8-10-13/h7-10H,3-6,11H2,1-2H3,(H,14,15)
InChIKeyXITJKJNIOXOYJS-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.47
Rot. Bonds7

About N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine

N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine (PubChem CID 143182357) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine
PubChem CID143182357
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine
SMILESC=S(=O)(NCCCCC)c1ccc(OC)cc1
InChIInChI=1S/C13H21NO2S/c1-4-5-6-11-14-17(3,15)13-9-7-12(16-2)8-10-13/h7-10H,3-6,11H2,1-2H3,(H,14,15)
InChIKeyXITJKJNIOXOYJS-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
3-[(4-methoxyphenyl)sulfonylamino]-N-nonylpropanamide
CID 43052252
1-butylsulfonyl-4-methoxybenzene
CID 12696371
4-methoxy-N-(3-sulfanylpropyl)benzenesulfonamide
CID 15895607
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
4-(4-methoxyphenyl)-N-(propylsulfamoyl)butan-1-amine
CID 110628005
N-[4-(butylsulfamoyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 17310703
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
4-[2-(ethylamino)ethoxy]-N-pentylbenzenesulfonamide
CID 106058279

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine (CID 143182357) is N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine is C=S(=O)(NCCCCC)c1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine?
The InChIKey is XITJKJNIOXOYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-5-6-11-14-17(3,15)13-9-7-12(16-2)8-10-13/h7-10H,3-6,11H2,1-2H3,(H,14,15).
What are the key properties of N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine?
N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]pentan-1-amine is sourced from PubChem (CID 143182357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).