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

C19H21N3O6S — CID 16919658

IUPACN-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1
InChIInChI=1S/C19H21N3O6S/c1-2-28-16-9-7-15(8-10-16)21-13-14(11-19(21)23)12-20-29(26,27)18-6-4-3-5-17(18)22(24)25/h3-10,14,20H,2,11-13H2,1H3
InChIKeyHTSOKUZBEBPFIS-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.32
Rot. Bonds8

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

N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 16919658) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
PubChem CID16919658
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
SMILESCCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1
InChIInChI=1S/C19H21N3O6S/c1-2-28-16-9-7-15(8-10-16)21-13-14(11-19(21)23)12-20-29(26,27)18-6-4-3-5-17(18)22(24)25/h3-10,14,20H,2,11-13H2,1H3
InChIKeyHTSOKUZBEBPFIS-UHFFFAOYSA-N
XLogP2.32
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.32
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-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide
CID 16919698
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 16919659
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-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 40912055
2-fluoro-N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 40912170
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 16919719
2,4-difluoro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919615
4-methoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919759
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 16919591

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide (CID 16919658) is N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide is CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is HTSOKUZBEBPFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-2-28-16-9-7-15(8-10-16)21-13-14(11-19(21)23)12-20-29(26,27)18-6-4-3-5-17(18)22(24)25/h3-10,14,20H,2,11-13H2,1H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide?
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 419.46 g/mol, XLogP of 2.32, 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-nitrobenzenesulfonamide is sourced from PubChem (CID 16919658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).