N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide

C18H15ClN2O5S — CID 55778796

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H15ClN2O5S/c1-10(27(2,25)26)16(22)20-11-7-8-15(14(19)9-11)21-17(23)12-5-3-4-6-13(12)18(21)24/h3-10H,1-2H3,(H,20,22)
InChIKeyNPAVSHFYYCOWOK-UHFFFAOYSA-N
MW406.85 g/mol
LogP2.51
Rot. Bonds4

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide (PubChem CID 55778796) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
PubChem CID55778796
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H15ClN2O5S/c1-10(27(2,25)26)16(22)20-11-7-8-15(14(19)9-11)21-17(23)12-5-3-4-6-13(12)18(21)24/h3-10H,1-2H3,(H,20,22)
InChIKeyNPAVSHFYYCOWOK-UHFFFAOYSA-N
XLogP2.51
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide (CID 55778796) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide is CC(C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide?
The InChIKey is NPAVSHFYYCOWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-10(27(2,25)26)16(22)20-11-7-8-15(14(19)9-11)21-17(23)12-5-3-4-6-13(12)18(21)24/h3-10H,1-2H3,(H,20,22).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide has a molecular weight of 406.85 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 55778796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).