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

C33H25N5O7S — CID 21172239

IUPAC4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C\c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C33H25N5O7S/c34-30(40)20-10-14-24(15-11-20)37-29(39)19-28(33(37)43)46-25-16-12-23(13-17-25)35-32(42)26(36-31(41)21-6-2-1-3-7-21)18-22-8-4-5-9-27(22)38(44)45/h1-18,28H,19H2,(H2,34,40)(H,35,42)(H,36,41)/b26-18+
InChIKeyBRCLEEGXEVALDX-NLRVBDNBSA-N
MW635.66 g/mol
LogP4.53
Rot. Bonds10

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

4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide (PubChem CID 21172239) has the molecular formula C33H25N5O7S and a molecular weight of 635.66 g/mol. Its IUPAC name is 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
PubChem CID21172239
Molecular FormulaC33H25N5O7S
Molecular Weight635.66 g/mol
Exact Mass635.15
IUPAC Name4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C\c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)C2=O)cc1
InChIInChI=1S/C33H25N5O7S/c34-30(40)20-10-14-24(15-11-20)37-29(39)19-28(33(37)43)46-25-16-12-23(13-17-25)35-32(42)26(36-31(41)21-6-2-1-3-7-21)18-22-8-4-5-9-27(22)38(44)45/h1-18,28H,19H2,(H2,34,40)(H,35,42)(H,36,41)/b26-18+
InChIKeyBRCLEEGXEVALDX-NLRVBDNBSA-N
XLogP4.53
TPSA181.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 21171697
N-[(Z)-3-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21171284
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-(2-chlorophenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173077
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)-1-(2,6-dichlorophenyl)-3-[4-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21172656
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
ethyl 4-[3-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172548
N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679836
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 21172165

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
The IUPAC name of 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide (CID 21172239) is 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide.
What is the SMILES notation for 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
The canonical SMILES for 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide is NC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C\c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
The InChIKey is BRCLEEGXEVALDX-NLRVBDNBSA-N. The full InChI is InChI=1S/C33H25N5O7S/c34-30(40)20-10-14-24(15-11-20)37-29(39)19-28(33(37)43)46-25-16-12-23(13-17-25)35-32(42)26(36-31(41)21-6-2-1-3-7-21)18-22-8-4-5-9-27(22)38(44)45/h1-18,28H,19H2,(H2,34,40)(H,35,42)(H,36,41)/b26-18+.
What are the key properties of 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide?
4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide has a molecular weight of 635.66 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide is sourced from PubChem (CID 21172239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).