N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide

C22H27NO4S — CID 3789363

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-3-18-9-11-21(12-10-18)27-17(2)22(24)23(15-19-7-5-4-6-8-19)20-13-14-28(25,26)16-20/h4-12,17,20H,3,13-16H2,1-2H3
InChIKeyQZTVWMAACNNMCT-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.23
Rot. Bonds7

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide (PubChem CID 3789363) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide
PubChem CID3789363
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide
SMILESCCc1ccc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-3-18-9-11-21(12-10-18)27-17(2)22(24)23(15-19-7-5-4-6-8-19)20-13-14-28(25,26)16-20/h4-12,17,20H,3,13-16H2,1-2H3
InChIKeyQZTVWMAACNNMCT-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide (CID 3789363) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide is CCc1ccc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide?
The InChIKey is QZTVWMAACNNMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-18-9-11-21(12-10-18)27-17(2)22(24)23(15-19-7-5-4-6-8-19)20-13-14-28(25,26)16-20/h4-12,17,20H,3,13-16H2,1-2H3.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide has a molecular weight of 401.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)propanamide is sourced from PubChem (CID 3789363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).