N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide

C20H23N3O6S — CID 16919659

IUPACN-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCOc1ccc(N2CC(CNS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2=O)cc1
InChIInChI=1S/C20H23N3O6S/c1-3-29-18-8-6-16(7-9-18)22-13-15(10-20(22)24)12-21-30(27,28)19-11-17(23(25)26)5-4-14(19)2/h4-9,11,15,21H,3,10,12-13H2,1-2H3
InChIKeyXTQPYPADRJOZIR-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.63
Rot. Bonds8

About N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 16919659) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID16919659
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC NameN-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCOc1ccc(N2CC(CNS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2=O)cc1
InChIInChI=1S/C20H23N3O6S/c1-3-29-18-8-6-16(7-9-18)22-13-15(10-20(22)24)12-21-30(27,28)19-11-17(23(25)26)5-4-14(19)2/h4-9,11,15,21H,3,10,12-13H2,1-2H3
InChIKeyXTQPYPADRJOZIR-UHFFFAOYSA-N
XLogP2.63
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919658
N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 40912055
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 16919630
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-difluorobenzenesulfonamide
CID 16919655
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 16919638
3-chloro-N-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912077
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 40912290
2,5-dimethyl-N-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40911833
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 16919680
(3S)-1-(4-ethoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056123
N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 40912201
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 16919659) is N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide is CCOc1ccc(N2CC(CNS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2=O)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is XTQPYPADRJOZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-3-29-18-8-6-16(7-9-18)22-13-15(10-20(22)24)12-21-30(27,28)19-11-17(23(25)26)5-4-14(19)2/h4-9,11,15,21H,3,10,12-13H2,1-2H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 433.49 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 16919659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).