(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide

C19H18N2O5S — CID 1218089

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
SMILESCS(=O)(=O)CC[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O5S/c1-27(25,26)12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyVQXJYSFKCJWUHO-INIZCTEOSA-N
MW386.43 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide (PubChem CID 1218089) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
PubChem CID1218089
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
SMILESCS(=O)(=O)CC[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O5S/c1-27(25,26)12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyVQXJYSFKCJWUHO-INIZCTEOSA-N
XLogP1.72
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
(4-acetamidophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288394
(4-acetamidophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 1288393
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
N-(1,2-dihydroacenaphthylen-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24556647
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide (CID 1218089) is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide is CS(=O)(=O)CC[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide?
The InChIKey is VQXJYSFKCJWUHO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-27(25,26)12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide has a molecular weight of 386.43 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide is sourced from PubChem (CID 1218089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).