4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide

C9H20ClNO2S2 — CID 116816563

IUPAC4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
SMILESCSC(C)CCNS(=O)(=O)CCCCCl
InChIInChI=1S/C9H20ClNO2S2/c1-9(14-2)5-7-11-15(12,13)8-4-3-6-10/h9,11H,3-8H2,1-2H3
InChIKeyUUCDITGZASIWBM-UHFFFAOYSA-N
MW273.85 g/mol
LogP2.07
Rot. Bonds9

About 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide

4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide (PubChem CID 116816563) has the molecular formula C9H20ClNO2S2 and a molecular weight of 273.85 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
PubChem CID116816563
Molecular FormulaC9H20ClNO2S2
Molecular Weight273.85 g/mol
Exact Mass273.06
IUPAC Name4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
SMILESCSC(C)CCNS(=O)(=O)CCCCCl
InChIInChI=1S/C9H20ClNO2S2/c1-9(14-2)5-7-11-15(12,13)8-4-3-6-10/h9,11H,3-8H2,1-2H3
InChIKeyUUCDITGZASIWBM-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031
1-cyano-N-(3-methylsulfanylbutyl)methanesulfonamide
CID 115766864
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
3-chloro-N-[2-[di(propan-2-yl)amino]ethyl]propane-1-sulfonamide
CID 43653973
4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
CID 116816542
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
CID 116816553
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
3-(4-chlorobutylsulfonylamino)-N-methylpropanamide
CID 116816081
N-(2-butoxyethyl)-4-chlorobutane-1-sulfonamide
CID 116815923
N-(5-chloropentyl)-2-propan-2-yloxyethanesulfonamide
CID 107322763
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide (CID 116816563) is 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide is CSC(C)CCNS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide?
The InChIKey is UUCDITGZASIWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S2/c1-9(14-2)5-7-11-15(12,13)8-4-3-6-10/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide?
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide has a molecular weight of 273.85 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide is sourced from PubChem (CID 116816563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).