4-chloro-N-methylbutane-1-sulfonamide

C5H12ClNO2S — CID 10375164

IUPAC4-chloro-N-methylbutane-1-sulfonamide
SMILESCNS(=O)(=O)CCCCCl
InChIInChI=1S/C5H12ClNO2S/c1-7-10(8,9)5-3-2-4-6/h7H,2-5H2,1H3
InChIKeyNTRKNFGJLAGSEK-UHFFFAOYSA-N
MW185.68 g/mol
LogP0.55
Rot. Bonds5

About 4-chloro-N-methylbutane-1-sulfonamide

4-chloro-N-methylbutane-1-sulfonamide (PubChem CID 10375164) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is 4-chloro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-methylbutane-1-sulfonamide
PubChem CID10375164
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Name4-chloro-N-methylbutane-1-sulfonamide
SMILESCNS(=O)(=O)CCCCCl
InChIInChI=1S/C5H12ClNO2S/c1-7-10(8,9)5-3-2-4-6/h7H,2-5H2,1H3
InChIKeyNTRKNFGJLAGSEK-UHFFFAOYSA-N
XLogP0.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 50.55
H-Bond Donors ≤ 51
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-methylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-methylbutane-1-sulfonamide (CID 10375164) is 4-chloro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-methylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-methylbutane-1-sulfonamide is CNS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-methylbutane-1-sulfonamide?
The InChIKey is NTRKNFGJLAGSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2S/c1-7-10(8,9)5-3-2-4-6/h7H,2-5H2,1H3.
What are the key properties of 4-chloro-N-methylbutane-1-sulfonamide?
4-chloro-N-methylbutane-1-sulfonamide has a molecular weight of 185.68 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 10375164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).