3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide

C25H31N3O5S — CID 100512511

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C25H31N3O5S/c1-17-5-4-14-27(16-17)20-8-6-19(7-9-20)18(2)26-34(31,32)21-10-11-23(33-3)22(15-21)28-24(29)12-13-25(28)30/h6-11,15,17-18,26H,4-5,12-14,16H2,1-3H3/t17-,18-/m1/s1
InChIKeyGIIAZAMMLBDBSV-QZTJIDSGSA-N
MW485.61 g/mol
LogP3.62
Rot. Bonds7

About 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide (PubChem CID 100512511) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide
PubChem CID100512511
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1N1C(=O)CCC1=O
InChIInChI=1S/C25H31N3O5S/c1-17-5-4-14-27(16-17)20-8-6-19(7-9-20)18(2)26-34(31,32)21-10-11-23(33-3)22(15-21)28-24(29)12-13-25(28)30/h6-11,15,17-18,26H,4-5,12-14,16H2,1-3H3/t17-,18-/m1/s1
InChIKeyGIIAZAMMLBDBSV-QZTJIDSGSA-N
XLogP3.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 100667946
1-[2-methoxy-5-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrrolidine-2,5-dione
CID 133200153
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 100508329
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 125059365
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 133187731
N-cyclooctyl-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100608093
3-[(4-chlorophenyl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 125059084
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzenesulfonamide
CID 133162271
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92684806
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43896720
3-(3,4-dimethoxyphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125044041
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 30388641

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide (CID 100512511) is 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide?
The InChIKey is GIIAZAMMLBDBSV-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-17-5-4-14-27(16-17)20-8-6-19(7-9-20)18(2)26-34(31,32)21-10-11-23(33-3)22(15-21)28-24(29)12-13-25(28)30/h6-11,15,17-18,26H,4-5,12-14,16H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide?
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 100512511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).