2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide

C17H14N2O5S — CID 146154199

IUPAC2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C17H14N2O5S/c1-25(23,24)18-15(20)12-7-8-13-14(9-12)17(22)19(16(13)21)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,20)
InChIKeyAWZITEFIGSCFJT-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.17
Rot. Bonds4

About 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 146154199) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID146154199
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C17H14N2O5S/c1-25(23,24)18-15(20)12-7-8-13-14(9-12)17(22)19(16(13)21)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,20)
InChIKeyAWZITEFIGSCFJT-UHFFFAOYSA-N
XLogP1.17
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.17
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-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
propan-2-yl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 43018408
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
2-benzyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 31306194
2-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9482087
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087
2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32604284
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
2-benzyl-1,3-dioxo-N-(2,4,6-trimethyl-3-pyridinyl)isoindole-5-carboxamide
CID 78859866

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide (CID 146154199) is 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide is CS(=O)(=O)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is AWZITEFIGSCFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-25(23,24)18-15(20)12-7-8-13-14(9-12)17(22)19(16(13)21)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 358.38 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 146154199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).