2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide

C21H23ClFNO4S — CID 26818821

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C21H23ClFNO4S/c1-14-8-19(9-15(2)21(14)22)28-12-20(25)24(18-6-7-29(26,27)13-18)11-16-4-3-5-17(23)10-16/h3-5,8-10,18H,6-7,11-13H2,1-2H3/t18-/m0/s1
InChIKeyVYWWLYBBFDSTMH-SFHVURJKSA-N
MW439.94 g/mol
LogP3.69
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 26818821) has the molecular formula C21H23ClFNO4S and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID26818821
Molecular FormulaC21H23ClFNO4S
Molecular Weight439.94 g/mol
Exact Mass439.10
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C21H23ClFNO4S/c1-14-8-19(9-15(2)21(14)22)28-12-20(25)24(18-6-7-29(26,27)13-18)11-16-4-3-5-17(23)10-16/h3-5,8-10,18H,6-7,11-13H2,1-2H3/t18-/m0/s1
InChIKeyVYWWLYBBFDSTMH-SFHVURJKSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818091
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 40851256
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 26878990
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
CID 41096612
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 26818821) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is Cc1cc(OCC(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is VYWWLYBBFDSTMH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClFNO4S/c1-14-8-19(9-15(2)21(14)22)28-12-20(25)24(18-6-7-29(26,27)13-18)11-16-4-3-5-17(23)10-16/h3-5,8-10,18H,6-7,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 439.94 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 26818821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).