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

C24H22N2O4S — CID 18906832

IUPACN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C24H22N2O4S/c1-16-4-2-5-17(12-16)24(28)26-18-6-3-7-20(13-18)31-15-23(27)25-19-8-9-21-22(14-19)30-11-10-29-21/h2-9,12-14H,10-11,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyQUULWWDLSYWBOR-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]-3-methylbenzamide

N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906832) 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]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906832
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]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)c1
InChIInChI=1S/C24H22N2O4S/c1-16-4-2-5-17(12-16)24(28)26-18-6-3-7-20(13-18)31-15-23(27)25-19-8-9-21-22(14-19)30-11-10-29-21/h2-9,12-14H,10-11,15H2,1H3,(H,25,27)(H,26,28)
InChIKeyQUULWWDLSYWBOR-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]-4-methylbenzamide
CID 18907120
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109056943
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18903952
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903665
3-methyl-N-[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18906786
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylanilino)acetamide
CID 37467922
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906768

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906832) is N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2)c1.
What is the InChIKey of N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is QUULWWDLSYWBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-16-4-2-5-17(12-16)24(28)26-18-6-3-7-20(13-18)31-15-23(27)25-19-8-9-21-22(14-19)30-11-10-29-21/h2-9,12-14H,10-11,15H2,1H3,(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]-3-methylbenzamide?
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-3-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]-3-methylbenzamide is sourced from PubChem (CID 18906832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).