4-chloro-N,N-dimethylbutane-1-sulfonamide

C6H14ClNO2S — CID 12589226

IUPAC4-chloro-N,N-dimethylbutane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCCCl
InChIInChI=1S/C6H14ClNO2S/c1-8(2)11(9,10)6-4-3-5-7/h3-6H2,1-2H3
InChIKeyKNFBLCONBPOPOK-UHFFFAOYSA-N
MW199.70 g/mol
LogP0.90
Rot. Bonds5

About 4-chloro-N,N-dimethylbutane-1-sulfonamide

4-chloro-N,N-dimethylbutane-1-sulfonamide (PubChem CID 12589226) has the molecular formula C6H14ClNO2S and a molecular weight of 199.70 g/mol. Its IUPAC name is 4-chloro-N,N-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-dimethylbutane-1-sulfonamide
PubChem CID12589226
Molecular FormulaC6H14ClNO2S
Molecular Weight199.70 g/mol
Exact Mass199.04
IUPAC Name4-chloro-N,N-dimethylbutane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCCCl
InChIInChI=1S/C6H14ClNO2S/c1-8(2)11(9,10)6-4-3-5-7/h3-6H2,1-2H3
InChIKeyKNFBLCONBPOPOK-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.70
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N,N-dimethylbutane-1-sulfonamide (CID 12589226) is 4-chloro-N,N-dimethylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N,N-dimethylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N,N-dimethylbutane-1-sulfonamide is CN(C)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N,N-dimethylbutane-1-sulfonamide?
The InChIKey is KNFBLCONBPOPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClNO2S/c1-8(2)11(9,10)6-4-3-5-7/h3-6H2,1-2H3.
What are the key properties of 4-chloro-N,N-dimethylbutane-1-sulfonamide?
4-chloro-N,N-dimethylbutane-1-sulfonamide has a molecular weight of 199.70 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 12589226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).