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

C25H26ClNO4S — CID 40851256

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO4S/c1-17-12-22(13-18(2)25(17)26)31-15-24(28)27(21-10-11-32(29,30)16-21)14-20-8-5-7-19-6-3-4-9-23(19)20/h3-9,12-13,21H,10-11,14-16H2,1-2H3/t21-/m0/s1
InChIKeyGGBVDJUSKLVIMZ-NRFANRHFSA-N
MW472.01 g/mol
LogP4.70
Rot. Bonds6

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

2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 40851256) has the molecular formula C25H26ClNO4S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
PubChem CID40851256
Molecular FormulaC25H26ClNO4S
Molecular Weight472.01 g/mol
Exact Mass471.13
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO4S/c1-17-12-22(13-18(2)25(17)26)31-15-24(28)27(21-10-11-32(29,30)16-21)14-20-8-5-7-19-6-3-4-9-23(19)20/h3-9,12-13,21H,10-11,14-16H2,1-2H3/t21-/m0/s1
InChIKeyGGBVDJUSKLVIMZ-NRFANRHFSA-N
XLogP4.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.70
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
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 26818821
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818091
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 40643582
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 40643590
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-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide (CID 40851256) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide is Cc1cc(OCC(=O)N(Cc2cccc3ccccc23)[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-(naphthalen-1-ylmethyl)acetamide?
The InChIKey is GGBVDJUSKLVIMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26ClNO4S/c1-17-12-22(13-18(2)25(17)26)31-15-24(28)27(21-10-11-32(29,30)16-21)14-20-8-5-7-19-6-3-4-9-23(19)20/h3-9,12-13,21H,10-11,14-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 472.01 g/mol, XLogP of 4.70, 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-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 40851256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).