4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide

C7H16ClNO3S2 — CID 116816542

IUPAC4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
SMILESCS(=O)CCNS(=O)(=O)CCCCCl
InChIInChI=1S/C7H16ClNO3S2/c1-13(10)6-5-9-14(11,12)7-3-2-4-8/h9H,2-7H2,1H3
InChIKeyAGLDRKZDNIWDRG-UHFFFAOYSA-N
MW261.80 g/mol
LogP0.30
Rot. Bonds8

About 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide

4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide (PubChem CID 116816542) has the molecular formula C7H16ClNO3S2 and a molecular weight of 261.80 g/mol. Its IUPAC name is 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
PubChem CID116816542
Molecular FormulaC7H16ClNO3S2
Molecular Weight261.80 g/mol
Exact Mass261.03
IUPAC Name4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
SMILESCS(=O)CCNS(=O)(=O)CCCCCl
InChIInChI=1S/C7H16ClNO3S2/c1-13(10)6-5-9-14(11,12)7-3-2-4-8/h9H,2-7H2,1H3
InChIKeyAGLDRKZDNIWDRG-UHFFFAOYSA-N
XLogP0.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 50.30
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

4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
CID 116816553
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
N-(3-methylsulfinylpropyl)ethanesulfonamide
CID 115632046
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
3-(4-chlorobutylsulfonylamino)-N-methylpropanamide
CID 116816081
4-chloro-N-(2-piperidin-1-ylethyl)butane-1-sulfonamide
CID 116816051
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
CID 116816563
N-(2-butoxyethyl)-4-chlorobutane-1-sulfonamide
CID 116815923
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217
4-chloro-N-[2-[ethyl(propyl)amino]ethyl]butane-1-sulfonamide
CID 105055855
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide (CID 116816542) is 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide is CS(=O)CCNS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide?
The InChIKey is AGLDRKZDNIWDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO3S2/c1-13(10)6-5-9-14(11,12)7-3-2-4-8/h9H,2-7H2,1H3.
What are the key properties of 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide?
4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide has a molecular weight of 261.80 g/mol, XLogP of 0.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide is sourced from PubChem (CID 116816542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).