3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one

C32H46Cl2N2O4SSi — CID 66905071

IUPAC3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one
SMILESCC(C)[Si](OC1CCN(N2CCC(Cc3c(Cl)cc(-c4ccc(S(C)(=O)=O)cc4)cc3Cl)C2=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C32H46Cl2N2O4SSi/c1-21(2)42(22(3)4,23(5)6)40-27-13-15-35(16-14-27)36-17-12-25(32(36)37)18-29-30(33)19-26(20-31(29)34)24-8-10-28(11-9-24)41(7,38)39/h8-11,19-23,25,27H,12-18H2,1-7H3
InChIKeyNUTHAHKVTNWLJU-UHFFFAOYSA-N
MW653.79 g/mol
LogP8.03
Rot. Bonds10

About 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one

3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one (PubChem CID 66905071) has the molecular formula C32H46Cl2N2O4SSi and a molecular weight of 653.79 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one
PubChem CID66905071
Molecular FormulaC32H46Cl2N2O4SSi
Molecular Weight653.79 g/mol
Exact Mass652.23
IUPAC Name3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one
SMILESCC(C)[Si](OC1CCN(N2CCC(Cc3c(Cl)cc(-c4ccc(S(C)(=O)=O)cc4)cc3Cl)C2=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C32H46Cl2N2O4SSi/c1-21(2)42(22(3)4,23(5)6)40-27-13-15-35(16-14-27)36-17-12-25(32(36)37)18-29-30(33)19-26(20-31(29)34)24-8-10-28(11-9-24)41(7,38)39/h8-11,19-23,25,27H,12-18H2,1-7H3
InChIKeyNUTHAHKVTNWLJU-UHFFFAOYSA-N
XLogP8.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-dichloro-4-[[(3R)-1-morpholin-4-yl-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 66905271
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87330700
3-[[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methyl]-1-piperidin-4-ylpyrrolidin-2-one
CID 68693048
4-[3-chloro-5-iodo-4-[[(3R)-2-oxo-1-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)pyrrolidin-3-yl]methyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 70841369
1,3-dichloro-2-methyl-5-(4-methylsulfonylphenyl)benzene;1-piperidin-1-ylpyrrolidin-2-one
CID 143573680
ethyl 2-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]phenoxy]acetate
CID 11569665
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
4-[(3R)-3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 24852107
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
3-[[2-chloro-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxypiperidin-1-yl)pyrrolidin-2-one
CID 66905522
3-[[2,6-dichloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
CID 68648460
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one (CID 66905071) is 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one is CC(C)[Si](OC1CCN(N2CCC(Cc3c(Cl)cc(-c4ccc(S(C)(=O)=O)cc4)cc3Cl)C2=O)CC1)(C(C)C)C(C)C.
What is the InChIKey of 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one?
The InChIKey is NUTHAHKVTNWLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46Cl2N2O4SSi/c1-21(2)42(22(3)4,23(5)6)40-27-13-15-35(16-14-27)36-17-12-25(32(36)37)18-29-30(33)19-26(20-31(29)34)24-8-10-28(11-9-24)41(7,38)39/h8-11,19-23,25,27H,12-18H2,1-7H3.
What are the key properties of 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one?
3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one has a molecular weight of 653.79 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(4-methylsulfonylphenyl)phenyl]methyl]-1-[4-tri(propan-2-yl)silyloxypiperidin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 66905071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).