3-chlorobutane-1-sulfonamide

C4H10ClNO2S — CID 13468213

IUPAC3-chlorobutane-1-sulfonamide
SMILESCC(Cl)CCS(N)(=O)=O
InChIInChI=1S/C4H10ClNO2S/c1-4(5)2-3-9(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyIVHXTSOZQTYUPE-UHFFFAOYSA-N
MW171.65 g/mol
LogP0.29
Rot. Bonds3

About 3-chlorobutane-1-sulfonamide

3-chlorobutane-1-sulfonamide (PubChem CID 13468213) has the molecular formula C4H10ClNO2S and a molecular weight of 171.65 g/mol. Its IUPAC name is 3-chlorobutane-1-sulfonamide.

Molecular Properties

Compound Name3-chlorobutane-1-sulfonamide
PubChem CID13468213
Molecular FormulaC4H10ClNO2S
Molecular Weight171.65 g/mol
Exact Mass171.01
IUPAC Name3-chlorobutane-1-sulfonamide
SMILESCC(Cl)CCS(N)(=O)=O
InChIInChI=1S/C4H10ClNO2S/c1-4(5)2-3-9(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8)
InChIKeyIVHXTSOZQTYUPE-UHFFFAOYSA-N
XLogP0.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chlorobutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chlorobutane-1-sulfonamide?
The IUPAC name of 3-chlorobutane-1-sulfonamide (CID 13468213) is 3-chlorobutane-1-sulfonamide.
What is the SMILES notation for 3-chlorobutane-1-sulfonamide?
The canonical SMILES for 3-chlorobutane-1-sulfonamide is CC(Cl)CCS(N)(=O)=O.
What is the InChIKey of 3-chlorobutane-1-sulfonamide?
The InChIKey is IVHXTSOZQTYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10ClNO2S/c1-4(5)2-3-9(6,7)8/h4H,2-3H2,1H3,(H2,6,7,8).
What are the key properties of 3-chlorobutane-1-sulfonamide?
3-chlorobutane-1-sulfonamide has a molecular weight of 171.65 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutane-1-sulfonamide is sourced from PubChem (CID 13468213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).