3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide

C13H16ClNO5S2 — CID 156601518

IUPAC3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C13H16ClNO5S2/c14-11-8-21(17,18)9-12(11)15-13(16)6-7-22(19,20)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)
InChIKeySETKRYITDRZVNY-UHFFFAOYSA-N
MW365.86 g/mol
LogP0.37
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide

3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 156601518) has the molecular formula C13H16ClNO5S2 and a molecular weight of 365.86 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
PubChem CID156601518
Molecular FormulaC13H16ClNO5S2
Molecular Weight365.86 g/mol
Exact Mass365.02
IUPAC Name3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C13H16ClNO5S2/c14-11-8-21(17,18)9-12(11)15-13(16)6-7-22(19,20)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)
InChIKeySETKRYITDRZVNY-UHFFFAOYSA-N
XLogP0.37
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide 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-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide (CID 156601518) is 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is SETKRYITDRZVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5S2/c14-11-8-21(17,18)9-12(11)15-13(16)6-7-22(19,20)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16).
What are the key properties of 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide?
3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 365.86 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-chloro-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 156601518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).