2-(3-methylsulfanylbutylamino)ethanesulfonamide

C7H18N2O2S2 — CID 114385215

IUPAC2-(3-methylsulfanylbutylamino)ethanesulfonamide
SMILESCSC(C)CCNCCS(N)(=O)=O
InChIInChI=1S/C7H18N2O2S2/c1-7(12-2)3-4-9-5-6-13(8,10)11/h7,9H,3-6H2,1-2H3,(H2,8,10,11)
InChIKeyWQZKNWRCZKVHFU-UHFFFAOYSA-N
MW226.37 g/mol
LogP0.01
Rot. Bonds7

About 2-(3-methylsulfanylbutylamino)ethanesulfonamide

2-(3-methylsulfanylbutylamino)ethanesulfonamide (PubChem CID 114385215) has the molecular formula C7H18N2O2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-(3-methylsulfanylbutylamino)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-methylsulfanylbutylamino)ethanesulfonamide
PubChem CID114385215
Molecular FormulaC7H18N2O2S2
Molecular Weight226.37 g/mol
Exact Mass226.08
IUPAC Name2-(3-methylsulfanylbutylamino)ethanesulfonamide
SMILESCSC(C)CCNCCS(N)(=O)=O
InChIInChI=1S/C7H18N2O2S2/c1-7(12-2)3-4-9-5-6-13(8,10)11/h7,9H,3-6H2,1-2H3,(H2,8,10,11)
InChIKeyWQZKNWRCZKVHFU-UHFFFAOYSA-N
XLogP0.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 50.01
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

4-methyl-6-(2-sulfamoylethylamino)hexanoic acid
CID 114385390
2-(2-methylpentylamino)ethanesulfonamide
CID 43551734
2-[3-[methyl(propan-2-yl)amino]propylamino]ethanesulfonamide
CID 106044314
2-(2-ethoxyethylamino)ethanesulfonamide
CID 114384811
2-(2-methylsulfinylethylamino)ethanesulfonamide
CID 114385199
2-(pentylamino)ethanesulfonamide
CID 43551719
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
CID 116816563
2-(2,2-dimethylpropylamino)ethanesulfonamide
CID 61326165
1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide
CID 115766864
3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
CID 103087965
2-amino-N-(3-methylsulfanylbutyl)acetamide
CID 115734039
2-N-(3-methylsulfanylbutyl)propane-1,2-diamine
CID 103391056

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylbutylamino)ethanesulfonamide?
The IUPAC name of 2-(3-methylsulfanylbutylamino)ethanesulfonamide (CID 114385215) is 2-(3-methylsulfanylbutylamino)ethanesulfonamide.
What is the SMILES notation for 2-(3-methylsulfanylbutylamino)ethanesulfonamide?
The canonical SMILES for 2-(3-methylsulfanylbutylamino)ethanesulfonamide is CSC(C)CCNCCS(N)(=O)=O.
What is the InChIKey of 2-(3-methylsulfanylbutylamino)ethanesulfonamide?
The InChIKey is WQZKNWRCZKVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O2S2/c1-7(12-2)3-4-9-5-6-13(8,10)11/h7,9H,3-6H2,1-2H3,(H2,8,10,11).
What are the key properties of 2-(3-methylsulfanylbutylamino)ethanesulfonamide?
2-(3-methylsulfanylbutylamino)ethanesulfonamide has a molecular weight of 226.37 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylbutylamino)ethanesulfonamide is sourced from PubChem (CID 114385215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).