4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide

C33H25FN4O5S — CID 21171697

IUPAC4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C33H25FN4O5S/c34-23-10-6-20(7-11-23)18-27(37-31(41)22-4-2-1-3-5-22)32(42)36-24-12-16-26(17-13-24)44-28-19-29(39)38(33(28)43)25-14-8-21(9-15-25)30(35)40/h1-18,28H,19H2,(H2,35,40)(H,36,42)(H,37,41)/b27-18-
InChIKeyCQJHEVWSEDLAFI-IMRQLAEWSA-N
MW608.65 g/mol
LogP4.76
Rot. Bonds9

About 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide

4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide (PubChem CID 21171697) has the molecular formula C33H25FN4O5S and a molecular weight of 608.65 g/mol. Its IUPAC name is 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
PubChem CID21171697
Molecular FormulaC33H25FN4O5S
Molecular Weight608.65 g/mol
Exact Mass608.15
IUPAC Name4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C33H25FN4O5S/c34-23-10-6-20(7-11-23)18-27(37-31(41)22-4-2-1-3-5-22)32(42)36-24-12-16-26(17-13-24)44-28-19-29(39)38(33(28)43)25-14-8-21(9-15-25)30(35)40/h1-18,28H,19H2,(H2,35,40)(H,36,42)(H,37,41)/b27-18-
InChIKeyCQJHEVWSEDLAFI-IMRQLAEWSA-N
XLogP4.76
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21170374
N-[(Z)-3-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21171580
N-[(Z)-1-(3-chlorophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171485
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172380
N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 21173236
4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 21172239
N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21171284
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172679
N-[(Z)-1-(4-methylphenyl)-3-[4-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21171639
N-[(Z)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21173144
N-[(Z)-3-[4-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172798
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172354

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
The IUPAC name of 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide (CID 21171697) is 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide.
What is the SMILES notation for 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
The canonical SMILES for 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide is NC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4ccc(F)cc4)NC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
The InChIKey is CQJHEVWSEDLAFI-IMRQLAEWSA-N. The full InChI is InChI=1S/C33H25FN4O5S/c34-23-10-6-20(7-11-23)18-27(37-31(41)22-4-2-1-3-5-22)32(42)36-24-12-16-26(17-13-24)44-28-19-29(39)38(33(28)43)25-14-8-21(9-15-25)30(35)40/h1-18,28H,19H2,(H2,35,40)(H,36,42)(H,37,41)/b27-18-.
What are the key properties of 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide has a molecular weight of 608.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide is sourced from PubChem (CID 21171697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).