N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

C32H27N3O7S — CID 101067139

IUPACN-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H27N3O7S/c1-20-8-18-25(19-9-20)43(39,40)35(22-12-16-24(42-3)17-13-22)29-28(32(38)33(29)21-10-14-23(41-2)15-11-21)34-30(36)26-6-4-5-7-27(26)31(34)37/h4-19,28-29H,1-3H3/t28-,29+/m1/s1
InChIKeyLOWXXHKXUXXQNG-WDYNHAJCSA-N
MW597.65 g/mol
LogP4.25
Rot. Bonds8

About N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide

N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 101067139) has the molecular formula C32H27N3O7S and a molecular weight of 597.65 g/mol. Its IUPAC name is N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID101067139
Molecular FormulaC32H27N3O7S
Molecular Weight597.65 g/mol
Exact Mass597.16
IUPAC NameN-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
SMILESCOc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H27N3O7S/c1-20-8-18-25(19-9-20)43(39,40)35(22-12-16-24(42-3)17-13-22)29-28(32(38)33(29)21-10-14-23(41-2)15-11-21)34-30(36)26-6-4-5-7-27(26)31(34)37/h4-19,28-29H,1-3H3/t28-,29+/m1/s1
InChIKeyLOWXXHKXUXXQNG-WDYNHAJCSA-N
XLogP4.25
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-oxo-3-phenoxy-1-phenylazetidin-2-yl)-N-phenylbenzenesulfonamide
CID 11842238
2-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 166071197
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219066
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
(6aS)-6-(4-methoxyphenyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 40715931
N-[(2-chlorophenyl)methyl]-4-methoxy-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772798
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50891410
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149644
(3S,4S)-1,4-bis(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylazetidin-2-one
CID 154585966
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide (CID 101067139) is N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is COc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is LOWXXHKXUXXQNG-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H27N3O7S/c1-20-8-18-25(19-9-20)43(39,40)35(22-12-16-24(42-3)17-13-22)29-28(32(38)33(29)21-10-14-23(41-2)15-11-21)34-30(36)26-6-4-5-7-27(26)31(34)37/h4-19,28-29H,1-3H3/t28-,29+/m1/s1.
What are the key properties of N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide?
N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 597.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-(1,3-dioxoisoindol-2-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 101067139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).