2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C19H22N2O4S — CID 40798409

IUPAC2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O4S/c1-21(17-11-12-26(23,24)14-17)19(22)13-25-18-9-7-16(8-10-18)20-15-5-3-2-4-6-15/h2-10,17,20H,11-14H2,1H3/t17-/m0/s1
InChIKeyFPMVAMBJQSSYGL-KRWDZBQOSA-N
MW374.46 g/mol
LogP2.45
Rot. Bonds6

About 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 40798409) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID40798409
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O4S/c1-21(17-11-12-26(23,24)14-17)19(22)13-25-18-9-7-16(8-10-18)20-15-5-3-2-4-6-15/h2-10,17,20H,11-14H2,1H3/t17-/m0/s1
InChIKeyFPMVAMBJQSSYGL-KRWDZBQOSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 2607590
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 23741964
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112993811
methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656

Frequently Asked Questions

What is the IUPAC name of 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 40798409) is 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)COc1ccc(Nc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is FPMVAMBJQSSYGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-21(17-11-12-26(23,24)14-17)19(22)13-25-18-9-7-16(8-10-18)20-15-5-3-2-4-6-15/h2-10,17,20H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 374.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 40798409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).