3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide

C13H22N2O2S2 — CID 63957668

IUPAC3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNC(C)c1cccc(S(=O)(=O)NCCCSC)c1
InChIInChI=1S/C13H22N2O2S2/c1-11(14-2)12-6-4-7-13(10-12)19(16,17)15-8-5-9-18-3/h4,6-7,10-11,14-15H,5,8-9H2,1-3H3
InChIKeyHETJDIXJLVDMFB-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.00
Rot. Bonds8

About 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide

3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63957668) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63957668
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNC(C)c1cccc(S(=O)(=O)NCCCSC)c1
InChIInChI=1S/C13H22N2O2S2/c1-11(14-2)12-6-4-7-13(10-12)19(16,17)15-8-5-9-18-3/h4,6-7,10-11,14-15H,5,8-9H2,1-3H3
InChIKeyHETJDIXJLVDMFB-UHFFFAOYSA-N
XLogP2.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.00
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-hydroxyethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960305
3-[1-(methylamino)ethyl]-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83142320
4-[1-(ethylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63957667
N-(cyclopropylmethyl)-3-[1-(methylamino)ethyl]benzenesulfonamide
CID 43506800
3-[1-(methylamino)ethyl]-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461304
3-hydroxy-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 114128483
3-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077992
3-[1-(methylamino)ethyl]-N-pentan-3-ylbenzenesulfonamide
CID 43506746
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
3-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63983724
3-(aminomethyl)-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 106093703

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 63957668) is 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide is CNC(C)c1cccc(S(=O)(=O)NCCCSC)c1.
What is the InChIKey of 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is HETJDIXJLVDMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-11(14-2)12-6-4-7-13(10-12)19(16,17)15-8-5-9-18-3/h4,6-7,10-11,14-15H,5,8-9H2,1-3H3.
What are the key properties of 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide?
3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)ethyl]-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63957668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).