N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H24ClN3O5S — CID 19305450

IUPACN-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C31H24ClN3O5S/c32-25-12-5-4-9-21(25)15-26(35-30(37)20-7-2-1-3-8-20)31(38)34-22-10-6-11-24(16-22)41-18-29(36)33-23-13-14-27-28(17-23)40-19-39-27/h1-17H,18-19H2,(H,33,36)(H,34,38)(H,35,37)/b26-15+
InChIKeyVJVPRJXJISSINW-CVKSISIWSA-N
MW586.07 g/mol
LogP6.21
Rot. Bonds9

About N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305450) has the molecular formula C31H24ClN3O5S and a molecular weight of 586.07 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19305450
Molecular FormulaC31H24ClN3O5S
Molecular Weight586.07 g/mol
Exact Mass585.11
IUPAC NameN-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C31H24ClN3O5S/c32-25-12-5-4-9-21(25)15-26(35-30(37)20-7-2-1-3-8-20)31(38)34-22-10-6-11-24(16-22)41-18-29(36)33-23-13-14-27-28(17-23)40-19-39-27/h1-17H,18-19H2,(H,33,36)(H,34,38)(H,35,37)/b26-15+
InChIKeyVJVPRJXJISSINW-CVKSISIWSA-N
XLogP6.21
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.07
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306601
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
N-[(E)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305420
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19305410
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-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301776
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314953
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306836
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
N-[(Z)-3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19713546

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VJVPRJXJISSINW-CVKSISIWSA-N. The full InChI is InChI=1S/C31H24ClN3O5S/c32-25-12-5-4-9-21(25)15-26(35-30(37)20-7-2-1-3-8-20)31(38)34-22-10-6-11-24(16-22)41-18-29(36)33-23-13-14-27-28(17-23)40-19-39-27/h1-17H,18-19H2,(H,33,36)(H,34,38)(H,35,37)/b26-15+.
What are the key properties of N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 586.07 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).