3-(benzenesulfonyl)-2,2-dichloropropanamide

C9H9Cl2NO3S — CID 54226989

IUPAC3-(benzenesulfonyl)-2,2-dichloropropanamide
SMILESNC(=O)C(Cl)(Cl)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9Cl2NO3S/c10-9(11,8(12)13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13)
InChIKeyQGNNICSGAYYKJP-UHFFFAOYSA-N
MW282.15 g/mol
LogP1.12
Rot. Bonds4

About 3-(benzenesulfonyl)-2,2-dichloropropanamide

3-(benzenesulfonyl)-2,2-dichloropropanamide (PubChem CID 54226989) has the molecular formula C9H9Cl2NO3S and a molecular weight of 282.15 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,2-dichloropropanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,2-dichloropropanamide
PubChem CID54226989
Molecular FormulaC9H9Cl2NO3S
Molecular Weight282.15 g/mol
Exact Mass280.97
IUPAC Name3-(benzenesulfonyl)-2,2-dichloropropanamide
SMILESNC(=O)C(Cl)(Cl)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9Cl2NO3S/c10-9(11,8(12)13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13)
InChIKeyQGNNICSGAYYKJP-UHFFFAOYSA-N
XLogP1.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,2-dichloropropanamide?
The IUPAC name of 3-(benzenesulfonyl)-2,2-dichloropropanamide (CID 54226989) is 3-(benzenesulfonyl)-2,2-dichloropropanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-2,2-dichloropropanamide?
The canonical SMILES for 3-(benzenesulfonyl)-2,2-dichloropropanamide is NC(=O)C(Cl)(Cl)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-2,2-dichloropropanamide?
The InChIKey is QGNNICSGAYYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3S/c10-9(11,8(12)13)6-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H2,12,13).
What are the key properties of 3-(benzenesulfonyl)-2,2-dichloropropanamide?
3-(benzenesulfonyl)-2,2-dichloropropanamide has a molecular weight of 282.15 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,2-dichloropropanamide is sourced from PubChem (CID 54226989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).