3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

C13H16ClNO4S — CID 51726457

IUPAC3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESO=C(CCOc1ccccc1Cl)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c14-11-3-1-2-4-12(11)19-7-5-13(16)15-10-6-8-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)/t10-/m0/s1
InChIKeyHELMQIYRZGXUSP-JTQLQIEISA-N
MW317.79 g/mol
LogP1.41
Rot. Bonds5

About 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide

3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 51726457) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID51726457
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESO=C(CCOc1ccccc1Cl)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c14-11-3-1-2-4-12(11)19-7-5-13(16)15-10-6-8-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)/t10-/m0/s1
InChIKeyHELMQIYRZGXUSP-JTQLQIEISA-N
XLogP1.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
CID 94345213
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
N-(1,1-dioxothiolan-3-yl)-3-phenylsulfanylpropanamide
CID 51073754
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 27123734
3-(2,3-dichloroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026419
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 51726457) is 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is O=C(CCOc1ccccc1Cl)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is HELMQIYRZGXUSP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-11-3-1-2-4-12(11)19-7-5-13(16)15-10-6-8-20(17,18)9-10/h1-4,10H,5-9H2,(H,15,16)/t10-/m0/s1.
What are the key properties of 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 317.79 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 51726457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).