N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide

C20H13ClN2O6S — CID 122193167

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIInChI=1S/C20H13ClN2O6S/c1-30(27,28)17-9-8-16(29-17)18(24)22-11-6-7-15(14(21)10-11)23-19(25)12-4-2-3-5-13(12)20(23)26/h2-10H,1H3,(H,22,24)
InChIKeyJMFPGGHGRTUWNT-UHFFFAOYSA-N
MW444.85 g/mol
LogP3.39
Rot. Bonds4

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide (PubChem CID 122193167) has the molecular formula C20H13ClN2O6S and a molecular weight of 444.85 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
PubChem CID122193167
Molecular FormulaC20H13ClN2O6S
Molecular Weight444.85 g/mol
Exact Mass444.02
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1
InChIInChI=1S/C20H13ClN2O6S/c1-30(27,28)17-9-8-16(29-17)18(24)22-11-6-7-15(14(21)10-11)23-19(25)12-4-2-3-5-13(12)20(23)26/h2-10H,1H3,(H,22,24)
InChIKeyJMFPGGHGRTUWNT-UHFFFAOYSA-N
XLogP3.39
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-ethylfuran-2-carboxamide
CID 122193161
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
CID 55778796
2,5-dichloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]thiophene-3-carboxamide
CID 55778635
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-phenylfuran-2-carboxamide
CID 122193169
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
CID 176547430
N-[1-[3-chloro-4-(1,3-dioxoisoindol-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55778376
N-(4-acetamidophenyl)-5-methylsulfonylfuran-2-carboxamide
CID 155412686
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylpentanamide
CID 55725964
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 55726255
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-fluoro-4-methoxybenzamide
CID 78878772
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55778666
N-[3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]pyridine-2-carboxamide
CID 45110764

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide (CID 122193167) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide?
The InChIKey is JMFPGGHGRTUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O6S/c1-30(27,28)17-9-8-16(29-17)18(24)22-11-6-7-15(14(21)10-11)23-19(25)12-4-2-3-5-13(12)20(23)26/h2-10H,1H3,(H,22,24).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide has a molecular weight of 444.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 122193167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).