N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713851) has the molecular formula C33H27Cl2N3O5S and a molecular weight of 648.57 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19713851
Molecular Formula	C33H27Cl2N3O5S
Molecular Weight	648.57 g/mol
Exact Mass	647.10
IUPAC Name	N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChI	InChI=1S/C33H27Cl2N3O5S/c1-20(31(39)37-23-12-15-29-30(18-23)43-17-16-42-29)44-24-13-10-22(11-14-24)36-33(41)28(19-25-26(34)8-5-9-27(25)35)38-32(40)21-6-3-2-4-7-21/h2-15,18-20H,16-17H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-19-
InChIKey	PFTDHVCNXCDTRP-USHMODERSA-N
XLogP	7.29
TPSA	105.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19713851) is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PFTDHVCNXCDTRP-USHMODERSA-N. The full InChI is InChI=1S/C33H27Cl2N3O5S/c1-20(31(39)37-23-12-15-29-30(18-23)43-17-16-42-29)44-24-13-10-22(11-14-24)36-33(41)28(19-25-26(34)8-5-9-27(25)35)38-32(40)21-6-3-2-4-7-21/h2-15,18-20H,16-17H2,1H3,(H,36,41)(H,37,39)(H,38,40)/b28-19-.

What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.57 g/mol, XLogP of 7.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).