N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide

C22H18N2O4S — CID 19631521

IUPACN-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1)c1ccco1
InChIInChI=1S/C22H18N2O4S/c25-20(19-7-3-13-28-19)23-15-8-10-16(11-9-15)29-14-4-12-24-21(26)17-5-1-2-6-18(17)22(24)27/h1-3,5-11,13H,4,12,14H2,(H,23,25)
InChIKeyQBJJHQNUDSROAU-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.31
Rot. Bonds7

About N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide

N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide (PubChem CID 19631521) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide
PubChem CID19631521
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1)c1ccco1
InChIInChI=1S/C22H18N2O4S/c25-20(19-7-3-13-28-19)23-15-8-10-16(11-9-15)29-14-4-12-24-21(26)17-5-1-2-6-18(17)22(24)27/h1-3,5-11,13H,4,12,14H2,(H,23,25)
InChIKeyQBJJHQNUDSROAU-UHFFFAOYSA-N
XLogP4.31
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
CID 22779288
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]furan-2-carboxamide
CID 19318751
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-4-fluorobenzamide
CID 22777349
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]furan-2-carboxamide
CID 923784
6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784567
N-[4-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093493
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[(Z)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784296
N-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]phenyl]furan-2-carboxamide
CID 46509472
N-[5-chloro-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]furan-2-carboxamide
CID 55811982
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 22778319
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-2-methylbenzamide
CID 19631146

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide (CID 19631521) is N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1)c1ccco1.
What is the InChIKey of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide?
The InChIKey is QBJJHQNUDSROAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-20(19-7-3-13-28-19)23-15-8-10-16(11-9-15)29-14-4-12-24-21(26)17-5-1-2-6-18(17)22(24)27/h1-3,5-11,13H,4,12,14H2,(H,23,25).
What are the key properties of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide?
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 19631521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).