3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen

C13H20N2O4S — CID 177011043

IUPAC3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen
SMILESCS(=O)(=O)c1cccc(NCC2CCC(=O)NC2=O)c1.[H][H].[H][H]
InChIInChI=1S/C13H16N2O4S.2H2/c1-20(18,19)11-4-2-3-10(7-11)14-8-9-5-6-12(16)15-13(9)17;;/h2-4,7,9,14H,5-6,8H2,1H3,(H,15,16,17);2*1H
InChIKeyCNGJSHWYPZRLEJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.05
Rot. Bonds4

About 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen

3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen (PubChem CID 177011043) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen.

Molecular Properties

Compound Name3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen
PubChem CID177011043
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen
SMILESCS(=O)(=O)c1cccc(NCC2CCC(=O)NC2=O)c1.[H][H].[H][H]
InChIInChI=1S/C13H16N2O4S.2H2/c1-20(18,19)11-4-2-3-10(7-11)14-8-9-5-6-12(16)15-13(9)17;;/h2-4,7,9,14H,5-6,8H2,1H3,(H,15,16,17);2*1H
InChIKeyCNGJSHWYPZRLEJ-UHFFFAOYSA-N
XLogP1.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110793299
3-[(naphthalen-1-ylamino)methyl]piperidine-2,6-dione
CID 69088196
N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylaniline
CID 62658865
N-(dicyclopropylmethyl)-3-methylsulfonylaniline
CID 54861516
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452
N-(3-methylsulfonylphenyl)pyrrolidin-3-amine
CID 79730618
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
N-(3-methylsulfonylphenyl)spiro[4.5]decan-8-amine
CID 114817465
N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
CID 60924451
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
N-[3-(2,6-dioxopiperidin-3-yl)oxyphenyl]sulfamoyl fluoride;molecular hydrogen
CID 177010392

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen?
The IUPAC name of 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen (CID 177011043) is 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen.
What is the SMILES notation for 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen?
The canonical SMILES for 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen is CS(=O)(=O)c1cccc(NCC2CCC(=O)NC2=O)c1.[H][H].[H][H].
What is the InChIKey of 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen?
The InChIKey is CNGJSHWYPZRLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S.2H2/c1-20(18,19)11-4-2-3-10(7-11)14-8-9-5-6-12(16)15-13(9)17;;/h2-4,7,9,14H,5-6,8H2,1H3,(H,15,16,17);2*1H.
What are the key properties of 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen?
3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen has a molecular weight of 300.38 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfonylanilino)methyl]piperidine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 177011043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).