N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 23830776) has the molecular formula C35H33N3O5S and a molecular weight of 607.73 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name	N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
PubChem CID	23830776
Molecular Formula	C35H33N3O5S
Molecular Weight	607.73 g/mol
Exact Mass	607.21
IUPAC Name	N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILES	Cc1ccc(CN(C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChI	InChI=1S/C35H33N3O5S/c1-21-10-12-26(13-11-21)20-37(44(41,42)33-24(4)22(2)18-23(3)25(33)5)30-19-32(39)38(35(30)40)28-16-14-27(15-17-28)34-36-29-8-6-7-9-31(29)43-34/h6-18,30H,19-20H2,1-5H3
InChIKey	FYBSHWYMEOCTLF-UHFFFAOYSA-N
XLogP	6.56
TPSA	100.79 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide?

The IUPAC name of 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) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide.

What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide?

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide is Cc1ccc(CN(C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1.

What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide?

The InChIKey is FYBSHWYMEOCTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O5S/c1-21-10-12-26(13-11-21)20-37(44(41,42)33-24(4)22(2)18-23(3)25(33)5)30-19-32(39)38(35(30)40)28-16-14-27(15-17-28)34-36-29-8-6-7-9-31(29)43-34/h6-18,30H,19-20H2,1-5H3.

What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide?

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 607.73 g/mol, XLogP of 6.56, 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]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 23830776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).