N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

C23H20N2O5S — CID 18903665

IUPACN-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C23H20N2O5S/c1-28-18-8-5-15(6-9-18)23(27)25-16-3-2-4-19(11-16)31-13-22(26)24-17-7-10-20-21(12-17)30-14-29-20/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyHKMKUEQTHJQXTC-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.41
Rot. Bonds7

About N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18903665) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18903665
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C23H20N2O5S/c1-28-18-8-5-15(6-9-18)23(27)25-16-3-2-4-19(11-16)31-13-22(26)24-17-7-10-20-21(12-17)30-14-29-20/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyHKMKUEQTHJQXTC-UHFFFAOYSA-N
XLogP4.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903647
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057628
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
4-fluoro-N-[3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299599
N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908238
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305450
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide (CID 18903665) is N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is HKMKUEQTHJQXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-28-18-8-5-15(6-9-18)23(27)25-16-3-2-4-19(11-16)31-13-22(26)24-17-7-10-20-21(12-17)30-14-29-20/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 436.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18903665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).