N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H25Cl2N3O4S — CID 21385286

IUPACN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25Cl2N3O4S/c1-40-28-13-6-5-12-26(28)35-29(37)19-41-22-16-14-21(15-17-22)34-31(39)27(18-23-24(32)10-7-11-25(23)33)36-30(38)20-8-3-2-4-9-20/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-18-
InChIKeyPIOCWUGIXLBCNE-IMRQLAEWSA-N
MW606.53 g/mol
LogP7.14
Rot. Bonds10

About N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385286) has the molecular formula C31H25Cl2N3O4S and a molecular weight of 606.53 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21385286
Molecular FormulaC31H25Cl2N3O4S
Molecular Weight606.53 g/mol
Exact Mass605.09
IUPAC NameN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25Cl2N3O4S/c1-40-28-13-6-5-12-26(28)35-29(37)19-41-22-16-14-21(15-17-22)34-31(39)27(18-23-24(32)10-7-11-25(23)33)36-30(38)20-8-3-2-4-9-20/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-18-
InChIKeyPIOCWUGIXLBCNE-IMRQLAEWSA-N
XLogP7.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385216
N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190313
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385310
N-[(Z)-3-[4-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386519
N-[(E)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 23101788
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783313
N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385069
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305707
N-[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188370
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21385286) is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PIOCWUGIXLBCNE-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H25Cl2N3O4S/c1-40-28-13-6-5-12-26(28)35-29(37)19-41-22-16-14-21(15-17-22)34-31(39)27(18-23-24(32)10-7-11-25(23)33)36-30(38)20-8-3-2-4-9-20/h2-18H,19H2,1H3,(H,34,39)(H,35,37)(H,36,38)/b27-18-.
What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 606.53 g/mol, XLogP of 7.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).