N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide

C13H16ClNO3S — CID 110858953

IUPACN-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c14-11-1-3-12(4-2-11)15-13(16)9-10-5-7-19(17,18)8-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyUMBJIZYYTKVSGR-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.49
Rot. Bonds3

About N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide

N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide (PubChem CID 110858953) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
PubChem CID110858953
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC NameN-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)CC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c14-11-1-3-12(4-2-11)15-13(16)9-10-5-7-19(17,18)8-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyUMBJIZYYTKVSGR-UHFFFAOYSA-N
XLogP2.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-[(1,1-dioxothian-4-yl)amino]acetamide
CID 43615220
2-(4-acetylcyclohexyl)-N-(4-chlorophenyl)acetamide
CID 121319520
N-(4-chlorophenyl)-2-(4,4-difluorocyclohexyl)acetamide
CID 121319752
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 84577292
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
bis(2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]-N-(4-chlorophenyl)acetamide);methane
CID 167552414

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide (CID 110858953) is N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide is O=C(CC1CCS(=O)(=O)CC1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
The InChIKey is UMBJIZYYTKVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-11-1-3-12(4-2-11)15-13(16)9-10-5-7-19(17,18)8-6-10/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide?
N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 301.79 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 110858953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).