4-chlorobutane-1-sulfonamide

C4H10ClNO2S — CID 18461

IUPAC4-chlorobutane-1-sulfonamide
SMILESNS(=O)(=O)CCCCCl
InChIInChI=1S/C4H10ClNO2S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)
InChIKeyJTGPQGWEMUOOCR-UHFFFAOYSA-N
MW171.65 g/mol
LogP0.29
Rot. Bonds4

About 4-chlorobutane-1-sulfonamide

4-chlorobutane-1-sulfonamide (PubChem CID 18461) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is 4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound Name4-chlorobutane-1-sulfonamide
PubChem CID18461
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name4-chlorobutane-1-sulfonamide
SMILESNS(=O)(=O)CCCCCl
InChIInChI=1S/C4H10ClNO2S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)
InChIKeyJTGPQGWEMUOOCR-UHFFFAOYSA-N
XLogP0.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 50.29
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-chlorobutane-1-sulfonamide?
The IUPAC name of 4-chlorobutane-1-sulfonamide (CID 18461) is 4-chlorobutane-1-sulfonamide.
What is the SMILES notation for 4-chlorobutane-1-sulfonamide?
The canonical SMILES for 4-chlorobutane-1-sulfonamide is NS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chlorobutane-1-sulfonamide?
The InChIKey is JTGPQGWEMUOOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8).
What are the key properties of 4-chlorobutane-1-sulfonamide?
4-chlorobutane-1-sulfonamide has a molecular weight of 171.65 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 18461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).