N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C26H35NO4S — CID 3707054

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCCc1ccc(CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H35NO4S/c1-6-21-8-10-22(11-9-21)16-27(23-13-14-32(29,30)17-23)26(28)20(5)31-25-15-19(4)7-12-24(25)18(2)3/h7-12,15,18,20,23H,6,13-14,16-17H2,1-5H3
InChIKeyVDKIULYTRQGHBF-UHFFFAOYSA-N
MW457.64 g/mol
LogP4.66
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 3707054) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
PubChem CID3707054
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCCc1ccc(CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H35NO4S/c1-6-21-8-10-22(11-9-21)16-27(23-13-14-32(29,30)17-23)26(28)20(5)31-25-15-19(4)7-12-24(25)18(2)3/h7-12,15,18,20,23H,6,13-14,16-17H2,1-5H3
InChIKeyVDKIULYTRQGHBF-UHFFFAOYSA-N
XLogP4.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 7499253
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3348137
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3363405
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 138998223
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 6586285
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 7503497

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 3707054) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is CCc1ccc(CN(C(=O)C(C)Oc2cc(C)ccc2C(C)C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The InChIKey is VDKIULYTRQGHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-6-21-8-10-22(11-9-21)16-27(23-13-14-32(29,30)17-23)26(28)20(5)31-25-15-19(4)7-12-24(25)18(2)3/h7-12,15,18,20,23H,6,13-14,16-17H2,1-5H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 457.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 3707054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).