N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide

C23H19NO5S — CID 19299693

IUPACN-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1cccc(SCC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H19NO5S/c25-20(16-9-10-21-22(11-16)29-15-28-21)14-30-19-8-4-5-17(12-19)24-23(26)13-27-18-6-2-1-3-7-18/h1-12H,13-15H2,(H,24,26)
InChIKeyKFZYLZQUXVVWDG-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.41
Rot. Bonds8

About N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide

N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide (PubChem CID 19299693) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
PubChem CID19299693
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)Nc1cccc(SCC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H19NO5S/c25-20(16-9-10-21-22(11-16)29-15-28-21)14-30-19-8-4-5-17(12-19)24-23(26)13-27-18-6-2-1-3-7-18/h1-12H,13-15H2,(H,24,26)
InChIKeyKFZYLZQUXVVWDG-UHFFFAOYSA-N
XLogP4.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 19299690
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-2-phenoxyacetamide
CID 19318404
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301404
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19299729
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301116
1-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)sulfanylethanone
CID 47356559
ethyl 2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetate
CID 19318458
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903665
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905608
N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905634
N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301170
N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenoxy)acetamide
CID 2709600

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide (CID 19299693) is N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1cccc(SCC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
The InChIKey is KFZYLZQUXVVWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-20(16-9-10-21-22(11-16)29-15-28-21)14-30-19-8-4-5-17(12-19)24-23(26)13-27-18-6-2-1-3-7-18/h1-12H,13-15H2,(H,24,26).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide?
N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide has a molecular weight of 421.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide is sourced from PubChem (CID 19299693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).