N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C14H18ClNO3S — CID 9268417

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c15-13-3-1-11(2-4-13)5-7-16-14(17)9-12-6-8-20(18,19)10-12/h1-4,12H,5-10H2,(H,16,17)/t12-/m1/s1
InChIKeyWSDKJNKFKSKCHL-GFCCVEGCSA-N
MW315.82 g/mol
LogP1.82
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 9268417) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID9268417
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3S/c15-13-3-1-11(2-4-13)5-7-16-14(17)9-12-6-8-20(18,19)10-12/h1-4,12H,5-10H2,(H,16,17)/t12-/m1/s1
InChIKeyWSDKJNKFKSKCHL-GFCCVEGCSA-N
XLogP1.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-cyclohexylacetamide
CID 112789122
4-(4-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]butanamide
CID 110417130
N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-ethylamino]acetamide
CID 109002924
N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 119052875
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
N-[2-(4-chlorophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 61260038
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736851
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736014
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110858953

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 9268417) is N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is WSDKJNKFKSKCHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c15-13-3-1-11(2-4-13)5-7-16-14(17)9-12-6-8-20(18,19)10-12/h1-4,12H,5-10H2,(H,16,17)/t12-/m1/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 315.82 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 9268417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).