(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide

C20H20N2O6S — CID 7027630

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCOc1ccccc1NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O6S/c1-28-17-10-6-5-9-15(17)21-18(23)16(11-12-29(2,26)27)22-19(24)13-7-3-4-8-14(13)20(22)25/h3-10,16H,11-12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyURQOWYRXQNMXLF-MRXNPFEDSA-N
MW416.46 g/mol
LogP1.73
Rot. Bonds7

About (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide (PubChem CID 7027630) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
PubChem CID7027630
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
SMILESCOc1ccccc1NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O6S/c1-28-17-10-6-5-9-15(17)21-18(23)16(11-12-29(2,26)27)22-19(24)13-7-3-4-8-14(13)20(22)25/h3-10,16H,11-12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyURQOWYRXQNMXLF-MRXNPFEDSA-N
XLogP1.73
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.73
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-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2599495
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24556647
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
(2S)-N-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 7605329
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide (CID 7027630) is (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide is COc1ccccc1NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide?
The InChIKey is URQOWYRXQNMXLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-28-17-10-6-5-9-15(17)21-18(23)16(11-12-29(2,26)27)22-19(24)13-7-3-4-8-14(13)20(22)25/h3-10,16H,11-12H2,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide?
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide has a molecular weight of 416.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 7027630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).