N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

C24H22N2O4S — CID 18907120

IUPACN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C24H22N2O4S/c1-16-5-7-17(8-6-16)24(28)26-18-3-2-4-20(13-18)31-15-23(27)25-19-9-10-21-22(14-19)30-12-11-29-21/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyDRLGQNYLUYDTPC-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.75
Rot. Bonds6

About N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18907120) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18907120
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C24H22N2O4S/c1-16-5-7-17(8-6-16)24(28)26-18-3-2-4-20(13-18)31-15-23(27)25-19-9-10-21-22(14-19)30-12-11-29-21/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyDRLGQNYLUYDTPC-UHFFFAOYSA-N
XLogP4.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906832
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-[(Z)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313801
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903665
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409
2-(3-acetamidophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 18901028
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (CID 18907120) is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is DRLGQNYLUYDTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-5-7-17(8-6-16)24(28)26-18-3-2-4-20(13-18)31-15-23(27)25-19-9-10-21-22(14-19)30-12-11-29-21/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 434.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18907120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).