2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C18H27NO4S — CID 7260038

IUPAC2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H27NO4S/c1-13(2)10-19(16-7-8-24(21,22)12-16)18(20)11-23-17-6-5-14(3)9-15(17)4/h5-6,9,13,16H,7-8,10-12H2,1-4H3/t16-/m0/s1
InChIKeyBKIPZIVVCJKLAC-INIZCTEOSA-N
MW353.48 g/mol
LogP2.35
Rot. Bonds6

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

2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 7260038) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID7260038
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H27NO4S/c1-13(2)10-19(16-7-8-24(21,22)12-16)18(20)11-23-17-6-5-14(3)9-15(17)4/h5-6,9,13,16H,7-8,10-12H2,1-4H3/t16-/m0/s1
InChIKeyBKIPZIVVCJKLAC-INIZCTEOSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354774
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 7612355
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 9009834
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 42884758
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3363405
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363950

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 7260038) is 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is Cc1ccc(OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is BKIPZIVVCJKLAC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-13(2)10-19(16-7-8-24(21,22)12-16)18(20)11-23-17-6-5-14(3)9-15(17)4/h5-6,9,13,16H,7-8,10-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 353.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7260038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).