N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C37H29Cl2N3O4S — CID 19314612

IUPACN-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C37H29Cl2N3O4S/c38-28-19-29(39)21-31(20-28)40-35(43)24-47-33-13-7-12-30(22-33)41-37(45)34(42-36(44)27-10-5-2-6-11-27)18-25-14-16-32(17-15-25)46-23-26-8-3-1-4-9-26/h1-22H,23-24H2,(H,40,43)(H,41,45)(H,42,44)/b34-18+
InChIKeyAKQZTNPESHFJOG-FABQOPTDSA-N
MW682.63 g/mol
LogP8.71
Rot. Bonds12

About N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314612) has the molecular formula C37H29Cl2N3O4S and a molecular weight of 682.63 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19314612
Molecular FormulaC37H29Cl2N3O4S
Molecular Weight682.63 g/mol
Exact Mass681.13
IUPAC NameN-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C37H29Cl2N3O4S/c38-28-19-29(39)21-31(20-28)40-35(43)24-47-33-13-7-12-30(22-33)41-37(45)34(42-36(44)27-10-5-2-6-11-27)18-25-14-16-32(17-15-25)46-23-26-8-3-1-4-9-26/h1-22H,23-24H2,(H,40,43)(H,41,45)(H,42,44)/b34-18+
InChIKeyAKQZTNPESHFJOG-FABQOPTDSA-N
XLogP8.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 58.71
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-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314647
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314646
N-[(Z)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314618
N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314613
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301904
N-[(Z)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301685
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307988
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)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307412
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190702
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314612) is N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is AKQZTNPESHFJOG-FABQOPTDSA-N. The full InChI is InChI=1S/C37H29Cl2N3O4S/c38-28-19-29(39)21-31(20-28)40-35(43)24-47-33-13-7-12-30(22-33)41-37(45)34(42-36(44)27-10-5-2-6-11-27)18-25-14-16-32(17-15-25)46-23-26-8-3-1-4-9-26/h1-22H,23-24H2,(H,40,43)(H,41,45)(H,42,44)/b34-18+.
What are the key properties of N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 682.63 g/mol, XLogP of 8.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).