3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

C28H26ClN3O4S — CID 67300442

IUPAC3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCSC[C@H](C)N(C(=O)c1c(Cl)cccc1C(N)=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C28H26ClN3O4S/c1-16-13-18(14-31-26(34)19-7-4-5-8-20(19)27(31)35)11-12-23(16)32(17(2)15-37-3)28(36)24-21(25(30)33)9-6-10-22(24)29/h4-13,17H,14-15H2,1-3H3,(H2,30,33)/t17-/m0/s1
InChIKeyXGEXBDKPAVAFNI-KRWDZBQOSA-N
MW536.05 g/mol
LogP4.94
Rot. Bonds8

About 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 67300442) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
PubChem CID67300442
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCSC[C@H](C)N(C(=O)c1c(Cl)cccc1C(N)=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C28H26ClN3O4S/c1-16-13-18(14-31-26(34)19-7-4-5-8-20(19)27(31)35)11-12-23(16)32(17(2)15-37-3)28(36)24-21(25(30)33)9-6-10-22(24)29/h4-13,17H,14-15H2,1-3H3,(H2,30,33)/t17-/m0/s1
InChIKeyXGEXBDKPAVAFNI-KRWDZBQOSA-N
XLogP4.94
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.94
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 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (CID 67300442) is 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is CSC[C@H](C)N(C(=O)c1c(Cl)cccc1C(N)=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The InChIKey is XGEXBDKPAVAFNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-16-13-18(14-31-26(34)19-7-4-5-8-20(19)27(31)35)11-12-23(16)32(17(2)15-37-3)28(36)24-21(25(30)33)9-6-10-22(24)29/h4-13,17H,14-15H2,1-3H3,(H2,30,33)/t17-/m0/s1.
What are the key properties of 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 536.05 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylphenyl]-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 67300442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).