N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide

C30H23N3O5S — CID 23830780

IUPACN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide
SMILESO=C1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C30H23N3O5S/c34-28-19-26(32(20-21-9-3-1-4-10-21)39(36,37)24-11-5-2-6-12-24)30(35)33(28)23-17-15-22(16-18-23)29-31-25-13-7-8-14-27(25)38-29/h1-18,26H,19-20H2
InChIKeyCOYYDWXTJKUCDR-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.02
Rot. Bonds7

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide (PubChem CID 23830780) has the molecular formula C30H23N3O5S and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide
PubChem CID23830780
Molecular FormulaC30H23N3O5S
Molecular Weight537.60 g/mol
Exact Mass537.14
IUPAC NameN-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide
SMILESO=C1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C30H23N3O5S/c34-28-19-26(32(20-21-9-3-1-4-10-21)39(36,37)24-11-5-2-6-12-24)30(35)33(28)23-17-15-22(16-18-23)29-31-25-13-7-8-14-27(25)38-29/h1-18,26H,19-20H2
InChIKeyCOYYDWXTJKUCDR-UHFFFAOYSA-N
XLogP5.02
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
CID 23886921
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23830776
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886751
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide
CID 23859134
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23998488
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 23943140
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 23803496
4-[3-[benzyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25038329
4-[3-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25036315
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 23915149

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide (CID 23830780) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide is O=C1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
The InChIKey is COYYDWXTJKUCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O5S/c34-28-19-26(32(20-21-9-3-1-4-10-21)39(36,37)24-11-5-2-6-12-24)30(35)33(28)23-17-15-22(16-18-23)29-31-25-13-7-8-14-27(25)38-29/h1-18,26H,19-20H2.
What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide?
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide has a molecular weight of 537.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 23830780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).