3-chloro-N-methylbutane-1-sulfonamide

C5H12ClNO2S — CID 13468214

IUPAC3-chloro-N-methylbutane-1-sulfonamide
SMILESCNS(=O)(=O)CCC(C)Cl
InChIInChI=1S/C5H12ClNO2S/c1-5(6)3-4-10(8,9)7-2/h5,7H,3-4H2,1-2H3
InChIKeyGGZQMLVSMMZGET-UHFFFAOYSA-N
MW185.68 g/mol
LogP0.55
Rot. Bonds4

About 3-chloro-N-methylbutane-1-sulfonamide

3-chloro-N-methylbutane-1-sulfonamide (PubChem CID 13468214) has the molecular formula C5H12ClNO2S and a molecular weight of 185.68 g/mol. Its IUPAC name is 3-chloro-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-methylbutane-1-sulfonamide
PubChem CID13468214
Molecular FormulaC5H12ClNO2S
Molecular Weight185.68 g/mol
Exact Mass185.03
IUPAC Name3-chloro-N-methylbutane-1-sulfonamide
SMILESCNS(=O)(=O)CCC(C)Cl
InChIInChI=1S/C5H12ClNO2S/c1-5(6)3-4-10(8,9)7-2/h5,7H,3-4H2,1-2H3
InChIKeyGGZQMLVSMMZGET-UHFFFAOYSA-N
XLogP0.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-methylbutane-1-sulfonamide
CID 10375164
3-chloro-N,N-dimethylpropane-1-sulfonamide
CID 10035328
3-chloro-N-methylpropane-1-sulfonamide
CID 10241253
3-Chlorobutane-1-sulfonamide
CID 13468213
3-Chloropentane-1-sulfonamide
CID 13468215
3-chloro-N-methylhexane-1-sulfonamide
CID 13468216
3-chloro-N-isopropylpropane-1-sulfonamide
CID 10104225
3-chloro-N-propylpropane-1-sulfonamide
CID 10397875
3-chloro-N-(2-methylpropyl)propane-1-sulfonamide
CID 10560557
N-ethyl-3-chloro propylsulfonamide
CID 10750033
2-chloro-N-propylethanesulfonamide
CID 18942725
2-chloro-N-ethylethane-1-sulfonamide
CID 19089078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methylbutane-1-sulfonamide?
The IUPAC name of 3-chloro-N-methylbutane-1-sulfonamide (CID 13468214) is 3-chloro-N-methylbutane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-methylbutane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-methylbutane-1-sulfonamide is CNS(=O)(=O)CCC(C)Cl.
What is the InChIKey of 3-chloro-N-methylbutane-1-sulfonamide?
The InChIKey is GGZQMLVSMMZGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClNO2S/c1-5(6)3-4-10(8,9)7-2/h5,7H,3-4H2,1-2H3.
What are the key properties of 3-chloro-N-methylbutane-1-sulfonamide?
3-chloro-N-methylbutane-1-sulfonamide has a molecular weight of 185.68 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 13468214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).