2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one

C32H53NO3SSi2 — CID 71603285

IUPAC2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)C([Si](C(C)C)(C(C)C)C(C)C)=C3C2)cc1
InChIInChI=1S/C32H53NO3SSi2/c1-20(2)38(21(3)4,22(5)6)31-28-18-33(37(35,36)27-16-14-26(13)15-17-27)19-29(28)32(30(31)34)39(23(7)8,24(9)10)25(11)12/h14-17,20-25H,18-19H2,1-13H3
InChIKeyYEMVASMBTWMHRT-UHFFFAOYSA-N
MW588.02 g/mol
LogP8.61
Rot. Bonds10

About 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one

2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one (PubChem CID 71603285) has the molecular formula C32H53NO3SSi2 and a molecular weight of 588.02 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one
PubChem CID71603285
Molecular FormulaC32H53NO3SSi2
Molecular Weight588.02 g/mol
Exact Mass587.33
IUPAC Name2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)C([Si](C(C)C)(C(C)C)C(C)C)=C3C2)cc1
InChIInChI=1S/C32H53NO3SSi2/c1-20(2)38(21(3)4,22(5)6)31-28-18-33(37(35,36)27-16-14-26(13)15-17-27)19-29(28)32(30(31)34)39(23(7)8,24(9)10)25(11)12/h14-17,20-25H,18-19H2,1-13H3
InChIKeyYEMVASMBTWMHRT-UHFFFAOYSA-N
XLogP8.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.02
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one (CID 71603285) is 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one is Cc1ccc(S(=O)(=O)N2CC3=C([Si](C(C)C)(C(C)C)C(C)C)C(=O)C([Si](C(C)C)(C(C)C)C(C)C)=C3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one?
The InChIKey is YEMVASMBTWMHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO3SSi2/c1-20(2)38(21(3)4,22(5)6)31-28-18-33(37(35,36)27-16-14-26(13)15-17-27)19-29(28)32(30(31)34)39(23(7)8,24(9)10)25(11)12/h14-17,20-25H,18-19H2,1-13H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one?
2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one has a molecular weight of 588.02 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4,6-bis[tri(propan-2-yl)silyl]-1,3-dihydrocyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 71603285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).