N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide

C25H29N3O8S — CID 75098414

IUPACN,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H29N3O8S/c1-4-26(5-2)37(34,35)20-12-10-17(11-13-20)23(29)21-22(18-8-6-9-19(16-18)28(32)33)27(14-7-15-36-3)25(31)24(21)30/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3
InChIKeyVMCFQQITIDTZBZ-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.08
Rot. Bonds11

About N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide

N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (PubChem CID 75098414) has the molecular formula C25H29N3O8S and a molecular weight of 531.59 g/mol. Its IUPAC name is N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
PubChem CID75098414
Molecular FormulaC25H29N3O8S
Molecular Weight531.59 g/mol
Exact Mass531.17
IUPAC NameN,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H29N3O8S/c1-4-26(5-2)37(34,35)20-12-10-17(11-13-20)23(29)21-22(18-8-6-9-19(16-18)28(32)33)27(14-7-15-36-3)25(31)24(21)30/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3
InChIKeyVMCFQQITIDTZBZ-UHFFFAOYSA-N
XLogP3.08
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
N,N-diethyl-4-[hydroxy-[(2R)-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 35339958
N,N-diethyl-4-[(E)-hydroxy-[(2S)-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 98367643
N,N-diethyl-4-[hydroxy-[2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 2923610
N,N-diethyl-4-[hydroxy-[(2S)-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 41029982
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40928339
N,N-diethyl-4-[(Z)-hydroxy-[1-(3-methoxypropyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 45148593
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 3894870
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3373052
4-[hydroxy-[(2S)-1-(3-methoxypropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 27572382

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide (CID 75098414) is N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
The InChIKey is VMCFQQITIDTZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O8S/c1-4-26(5-2)37(34,35)20-12-10-17(11-13-20)23(29)21-22(18-8-6-9-19(16-18)28(32)33)27(14-7-15-36-3)25(31)24(21)30/h6,8-13,16,22,29H,4-5,7,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide?
N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide has a molecular weight of 531.59 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 75098414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).