3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide

C13H15FN2O4S2 — CID 17192160

IUPAC3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)NC1CCSC1=O
InChIInChI=1S/C13H15FN2O4S2/c14-9-1-3-10(4-2-9)22(19,20)15-7-5-12(17)16-11-6-8-21-13(11)18/h1-4,11,15H,5-8H2,(H,16,17)
InChIKeyUCSCJMKJAILFEA-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.64
Rot. Bonds6

About 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide

3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide (PubChem CID 17192160) has the molecular formula C13H15FN2O4S2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide
PubChem CID17192160
Molecular FormulaC13H15FN2O4S2
Molecular Weight346.41 g/mol
Exact Mass346.05
IUPAC Name3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)NC1CCSC1=O
InChIInChI=1S/C13H15FN2O4S2/c14-9-1-3-10(4-2-9)22(19,20)15-7-5-12(17)16-11-6-8-21-13(11)18/h1-4,11,15H,5-8H2,(H,16,17)
InChIKeyUCSCJMKJAILFEA-UHFFFAOYSA-N
XLogP0.64
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 24547813
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24647554
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-3-ylsulfonylamino)propanamide
CID 94078717
N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 34056933
(2R)-2-[3-[(4-fluorophenyl)sulfonylamino]propanoylamino]-3-methylbutanoic acid
CID 119368464
3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 55960822
N-(2,6-dioxopiperidin-3-yl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 163850796
3-(benzenesulfonamido)-N-(4-methylidene-2-oxocyclohexyl)propanamide
CID 159898736
N-(3-aminopropyl)-3-[(4-fluorophenyl)sulfonylamino]propanamide;hydrochloride
CID 119404849
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
CID 886336

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide (CID 17192160) is 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide is O=C(CCNS(=O)(=O)c1ccc(F)cc1)NC1CCSC1=O.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide?
The InChIKey is UCSCJMKJAILFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S2/c14-9-1-3-10(4-2-9)22(19,20)15-7-5-12(17)16-11-6-8-21-13(11)18/h1-4,11,15H,5-8H2,(H,16,17).
What are the key properties of 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide?
3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide has a molecular weight of 346.41 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide is sourced from PubChem (CID 17192160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).