3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide

C12H20N2O3S2 — CID 115898473

IUPAC3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
SMILESCC(NCCCS(C)=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O3S2/c1-10(14-7-4-8-18(2)15)11-5-3-6-12(9-11)19(13,16)17/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,13,16,17)
InChIKeyCWDXLULMUHHMIF-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.75
Rot. Bonds7

About 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide

3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide (PubChem CID 115898473) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
PubChem CID115898473
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
SMILESCC(NCCCS(C)=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O3S2/c1-10(14-7-4-8-18(2)15)11-5-3-6-12(9-11)19(13,16)17/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,13,16,17)
InChIKeyCWDXLULMUHHMIF-UHFFFAOYSA-N
XLogP0.75
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.75
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

3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
3-[1-(3-cyclopropylpropylamino)ethyl]benzenesulfonamide
CID 115898656
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
CID 43770073
4-[1-(2-methylsulfinylethylamino)ethyl]benzenesulfonamide
CID 115898464
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide
CID 43773780
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079
3-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]benzenesulfonamide
CID 62635028
3-[1-[[(1R)-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 81351259
3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide
CID 79537992

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide (CID 115898473) is 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide is CC(NCCCS(C)=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide?
The InChIKey is CWDXLULMUHHMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-10(14-7-4-8-18(2)15)11-5-3-6-12(9-11)19(13,16)17/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H2,13,16,17).
What are the key properties of 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide?
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide has a molecular weight of 304.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 115898473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).