3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide

C20H22N2O5S — CID 100667946

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C20H22N2O5S/c1-13-4-6-15(7-5-13)14(2)21-28(25,26)16-8-9-18(27-3)17(12-16)22-19(23)10-11-20(22)24/h4-9,12,14,21H,10-11H2,1-3H3/t14-/m0/s1
InChIKeyZJBOTOYXZYUQLK-AWEZNQCLSA-N
MW402.47 g/mol
LogP2.70
Rot. Bonds6

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide (PubChem CID 100667946) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
PubChem CID100667946
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C20H22N2O5S/c1-13-4-6-15(7-5-13)14(2)21-28(25,26)16-8-9-18(27-3)17(12-16)22-19(23)10-11-20(22)24/h4-9,12,14,21H,10-11H2,1-3H3/t14-/m0/s1
InChIKeyZJBOTOYXZYUQLK-AWEZNQCLSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide
CID 100512511
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzenesulfonamide
CID 133162271
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 133187731
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 133235289
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
2-methoxy-5-[[(1R)-1-(4-methylphenyl)ethyl]sulfamoyl]-N-propan-2-ylbenzamide
CID 28572520
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-methyl-4-phenylpentan-2-yl)benzenesulfonamide
CID 133262202
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 28633946
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30388641
N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100758452
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28958747

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide (CID 100667946) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2)cc1N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide?
The InChIKey is ZJBOTOYXZYUQLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-4-6-15(7-5-13)14(2)21-28(25,26)16-8-9-18(27-3)17(12-16)22-19(23)10-11-20(22)24/h4-9,12,14,21H,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide?
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 100667946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).