2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide

C21H21ClN2O3S — CID 1300962

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C21H21ClN2O3S/c1-13(2)10-24-20(26)17-8-7-16(9-18(17)21(24)27)23-19(25)12-28-11-14-3-5-15(22)6-4-14/h3-9,13H,10-12H2,1-2H3,(H,23,25)
InChIKeyURMLCQGNNPVVES-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.46
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide (PubChem CID 1300962) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide
PubChem CID1300962
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide
SMILESCC(C)CN1C(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C21H21ClN2O3S/c1-13(2)10-24-20(26)17-8-7-16(9-18(17)21(24)27)23-19(25)12-28-11-14-3-5-15(22)6-4-14/h3-9,13H,10-12H2,1-2H3,(H,23,25)
InChIKeyURMLCQGNNPVVES-UHFFFAOYSA-N
XLogP4.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
5-chloro-2-methoxy-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 1026498
1-(3-methylbutyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872701
1-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872403
2-fluoro-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 2232250
2-benzylsulfanyl-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17362294
4-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]benzamide
CID 108872649
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(3,4-dimethylphenyl)acetamide
CID 113201521
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(methoxymethyl)phenyl]acetamide
CID 33288226
methyl 4-[[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]methyl]benzoate
CID 108872730
2-[(4-aminophenyl)methylsulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 94804216
1-tert-butyl-1-ethyl-3-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108872665

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide (CID 1300962) is 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide is CC(C)CN1C(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide?
The InChIKey is URMLCQGNNPVVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-13(2)10-24-20(26)17-8-7-16(9-18(17)21(24)27)23-19(25)12-28-11-14-3-5-15(22)6-4-14/h3-9,13H,10-12H2,1-2H3,(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]acetamide is sourced from PubChem (CID 1300962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).