N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H26BrN3O4S — CID 21172327

IUPACN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4cccc(Br)c4)NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C33H26BrN3O4S/c1-21-10-14-26(15-11-21)37-30(38)20-29(33(37)41)42-27-16-12-25(13-17-27)35-32(40)28(19-22-6-5-9-24(34)18-22)36-31(39)23-7-3-2-4-8-23/h2-19,29H,20H2,1H3,(H,35,40)(H,36,39)/b28-19-
InChIKeyGLRBFKBIQYOBGD-USHMODERSA-N
MW640.56 g/mol
LogP6.59
Rot. Bonds8

About N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21172327) has the molecular formula C33H26BrN3O4S and a molecular weight of 640.56 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21172327
Molecular FormulaC33H26BrN3O4S
Molecular Weight640.56 g/mol
Exact Mass639.08
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4cccc(Br)c4)NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C33H26BrN3O4S/c1-21-10-14-26(15-11-21)37-30(38)20-29(33(37)41)42-27-16-12-25(13-17-27)35-32(40)28(19-22-6-5-9-24(34)18-22)36-31(39)23-7-3-2-4-8-23/h2-19,29H,20H2,1H3,(H,35,40)(H,36,39)/b28-19-
InChIKeyGLRBFKBIQYOBGD-USHMODERSA-N
XLogP6.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.56
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-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-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172714
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)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21170374
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-(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]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 21173236
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
N-[(Z)-1-(3-methylphenyl)-3-[3-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99129823
N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 99679201
N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 99679648
4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 21171697

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21172327) is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4cccc(Br)c4)NC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GLRBFKBIQYOBGD-USHMODERSA-N. The full InChI is InChI=1S/C33H26BrN3O4S/c1-21-10-14-26(15-11-21)37-30(38)20-29(33(37)41)42-27-16-12-25(13-17-27)35-32(40)28(19-22-6-5-9-24(34)18-22)36-31(39)23-7-3-2-4-8-23/h2-19,29H,20H2,1H3,(H,35,40)(H,36,39)/b28-19-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 640.56 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21172327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).