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

C25H22N2O3S — CID 22779288

IUPACN-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SCCCN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C25H22N2O3S/c1-17-6-4-7-18(16-17)23(28)26-19-10-12-20(13-11-19)31-15-5-14-27-24(29)21-8-2-3-9-22(21)25(27)30/h2-4,6-13,16H,5,14-15H2,1H3,(H,26,28)
InChIKeyHGXUAAYFOFSKQM-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.03
Rot. Bonds7

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

N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide (PubChem CID 22779288) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
PubChem CID22779288
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC NameN-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(SCCCN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C25H22N2O3S/c1-17-6-4-7-18(16-17)23(28)26-19-10-12-20(13-11-19)31-15-5-14-27-24(29)21-8-2-3-9-22(21)25(27)30/h2-4,6-13,16H,5,14-15H2,1H3,(H,26,28)
InChIKeyHGXUAAYFOFSKQM-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 22779665
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-methylbenzamide
CID 19318759
N-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-4-fluorobenzamide
CID 22777349
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]furan-2-carboxamide
CID 19631521
N-[4-[(1,3-dioxoisoindol-2-yl)carbamoyl]phenyl]-3-methylbenzamide
CID 1010974
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
CID 19318834
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
N-[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 22783191
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-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318801

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide (CID 22779288) is N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(SCCCN3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide?
The InChIKey is HGXUAAYFOFSKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17-6-4-7-18(16-17)23(28)26-19-10-12-20(13-11-19)31-15-5-14-27-24(29)21-8-2-3-9-22(21)25(27)30/h2-4,6-13,16H,5,14-15H2,1H3,(H,26,28).
What are the key properties of N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide?
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide has a molecular weight of 430.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 22779288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).