4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide

C21H23N3O5S — CID 91629869

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)NC(c2cccnc2)C2CCOCC2)cc1
InChIInChI=1S/C21H23N3O5S/c25-19-7-8-20(26)24(19)17-3-5-18(6-4-17)30(27,28)23-21(15-9-12-29-13-10-15)16-2-1-11-22-14-16/h1-6,11,14-15,21,23H,7-10,12-13H2
InChIKeyBGBCRUWVIBJMRG-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.18
Rot. Bonds6

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide (PubChem CID 91629869) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
PubChem CID91629869
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
SMILESO=C1CCC(=O)N1c1ccc(S(=O)(=O)NC(c2cccnc2)C2CCOCC2)cc1
InChIInChI=1S/C21H23N3O5S/c25-19-7-8-20(26)24(19)17-3-5-18(6-4-17)30(27,28)23-21(15-9-12-29-13-10-15)16-2-1-11-22-14-16/h1-6,11,14-15,21,23H,7-10,12-13H2
InChIKeyBGBCRUWVIBJMRG-UHFFFAOYSA-N
XLogP2.18
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide
CID 659759
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 4611324
1-{[4-(acetylamino)phenyl]sulfonyl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 17583547
1-[4-(diethylsulfamoyl)phenyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 16286402
1-(4-{3-[(2-Oxopyrrolidin-1-yl)methyl]piperidine-1-sulfonyl}phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610692
1-(4-{4-[(2-Oxopyrrolidin-1-yl)methyl]piperidine-1-sulfonyl}phenyl)-3-(pyridin-3-ylmethyl)urea
CID 66611217
N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide
CID 91629859
CID 134806092
CID 134806092
1-[4-({[4-(4-Pyridylmethyl)phenyl]amino}sulfonyl)phenyl]pyrrolidin-2-one
CID 1249646
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]cyclohexanecarboxamide
CID 3397510
1-(methylsulfonyl)-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)piperidine-4-carboxamide
CID 91629757
3-(phenylsulfonyl)-N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)propanamide
CID 91629759

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide (CID 91629869) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide is O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC(c2cccnc2)C2CCOCC2)cc1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The InChIKey is BGBCRUWVIBJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-19-7-8-20(26)24(19)17-3-5-18(6-4-17)30(27,28)23-21(15-9-12-29-13-10-15)16-2-1-11-22-14-16/h1-6,11,14-15,21,23H,7-10,12-13H2.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 91629869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).