(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide

C18H21BrN2O5S — CID 1256669

IUPAC(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CC[C@H](C(=O)NC1CCCC1)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C18H21BrN2O5S/c1-27(25,26)9-8-15(16(22)20-12-4-2-3-5-12)21-17(23)13-7-6-11(19)10-14(13)18(21)24/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyCVUDLSJNJDSMLV-OAHLLOKOSA-N
MW457.35 g/mol
LogP1.91
Rot. Bonds6

About (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide

(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide (PubChem CID 1256669) has the molecular formula C18H21BrN2O5S and a molecular weight of 457.35 g/mol. Its IUPAC name is (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide
PubChem CID1256669
Molecular FormulaC18H21BrN2O5S
Molecular Weight457.35 g/mol
Exact Mass456.04
IUPAC Name(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CC[C@H](C(=O)NC1CCCC1)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C18H21BrN2O5S/c1-27(25,26)9-8-15(16(22)20-12-4-2-3-5-12)21-17(23)13-7-6-11(19)10-14(13)18(21)24/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyCVUDLSJNJDSMLV-OAHLLOKOSA-N
XLogP1.91
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.91
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

(2S)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(2,4,6-trimethylphenyl)butanamide
CID 1259206
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]-4-methylsulfonylbutanamide
CID 9224977
[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126185736
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 5024298
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(dicyclopropylmethyl)propanamide
CID 94614584

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide?
The IUPAC name of (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide (CID 1256669) is (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide?
The canonical SMILES for (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide is CS(=O)(=O)CC[C@H](C(=O)NC1CCCC1)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide?
The InChIKey is CVUDLSJNJDSMLV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21BrN2O5S/c1-27(25,26)9-8-15(16(22)20-12-4-2-3-5-12)21-17(23)13-7-6-11(19)10-14(13)18(21)24/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide?
(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide has a molecular weight of 457.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclopentyl-4-methylsulfonylbutanamide is sourced from PubChem (CID 1256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).