2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone

C35H47ClFN3O4S — CID 46189291

IUPAC2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1COCC(=O)N1CCC2(CC1)CCC(c1cccc(F)c1)(N1CCCC1)CC2
InChIInChI=1S/C35H47ClFN3O4S/c1-27-8-6-12-31(36)33(27)45(42,43)40-21-3-2-11-30(40)25-44-26-32(41)38-22-17-34(18-23-38)13-15-35(16-14-34,39-19-4-5-20-39)28-9-7-10-29(37)24-28/h6-10,12,24,30H,2-5,11,13-23,25-26H2,1H3
InChIKeyMAXSLXQFHDUDCH-UHFFFAOYSA-N
MW660.30 g/mol
LogP6.52
Rot. Bonds8

About 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone

2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 46189291) has the molecular formula C35H47ClFN3O4S and a molecular weight of 660.30 g/mol. Its IUPAC name is 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone
PubChem CID46189291
Molecular FormulaC35H47ClFN3O4S
Molecular Weight660.30 g/mol
Exact Mass659.30
IUPAC Name2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCCC1COCC(=O)N1CCC2(CC1)CCC(c1cccc(F)c1)(N1CCCC1)CC2
InChIInChI=1S/C35H47ClFN3O4S/c1-27-8-6-12-31(36)33(27)45(42,43)40-21-3-2-11-30(40)25-44-26-32(41)38-22-17-34(18-23-38)13-15-35(16-14-34,39-19-4-5-20-39)28-9-7-10-29(37)24-28/h6-10,12,24,30H,2-5,11,13-23,25-26H2,1H3
InChIKeyMAXSLXQFHDUDCH-UHFFFAOYSA-N
XLogP6.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.30
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone (CID 46189291) is 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCCCC1COCC(=O)N1CCC2(CC1)CCC(c1cccc(F)c1)(N1CCCC1)CC2.
What is the InChIKey of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is MAXSLXQFHDUDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClFN3O4S/c1-27-8-6-12-31(36)33(27)45(42,43)40-21-3-2-11-30(40)25-44-26-32(41)38-22-17-34(18-23-38)13-15-35(16-14-34,39-19-4-5-20-39)28-9-7-10-29(37)24-28/h6-10,12,24,30H,2-5,11,13-23,25-26H2,1H3.
What are the key properties of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone?
2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 660.30 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(3-fluorophenyl)-9-pyrrolidin-1-yl-3-azaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 46189291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).