2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone

C33H46ClN3O4S — CID 46188762

IUPAC2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC[C@H]1COCC(=O)N1CCC2(CC1)CCC(c1ccccc1)(N(C)C)CC2
InChIInChI=1S/C33H46ClN3O4S/c1-26-10-9-14-29(34)31(26)42(39,40)37-21-8-7-13-28(37)24-41-25-30(38)36-22-19-32(20-23-36)15-17-33(18-16-32,35(2)3)27-11-5-4-6-12-27/h4-6,9-12,14,28H,7-8,13,15-25H2,1-3H3/t28-/m0/s1
InChIKeyOHEZNKBEUNAHIA-NDEPHWFRSA-N
MW616.27 g/mol
LogP5.85
Rot. Bonds8

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

2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 46188762) has the molecular formula C33H46ClN3O4S and a molecular weight of 616.27 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone
PubChem CID46188762
Molecular FormulaC33H46ClN3O4S
Molecular Weight616.27 g/mol
Exact Mass615.29
IUPAC Name2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC[C@H]1COCC(=O)N1CCC2(CC1)CCC(c1ccccc1)(N(C)C)CC2
InChIInChI=1S/C33H46ClN3O4S/c1-26-10-9-14-29(34)31(26)42(39,40)37-21-8-7-13-28(37)24-41-25-30(38)36-22-19-32(20-23-36)15-17-33(18-16-32,35(2)3)27-11-5-4-6-12-27/h4-6,9-12,14,28H,7-8,13,15-25H2,1-3H3/t28-/m0/s1
InChIKeyOHEZNKBEUNAHIA-NDEPHWFRSA-N
XLogP5.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.27
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone (CID 46188762) is 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCCC[C@H]1COCC(=O)N1CCC2(CC1)CCC(c1ccccc1)(N(C)C)CC2.
What is the InChIKey of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is OHEZNKBEUNAHIA-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H46ClN3O4S/c1-26-10-9-14-29(34)31(26)42(39,40)37-21-8-7-13-28(37)24-41-25-30(38)36-22-19-32(20-23-36)15-17-33(18-16-32,35(2)3)27-11-5-4-6-12-27/h4-6,9-12,14,28H,7-8,13,15-25H2,1-3H3/t28-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone?
2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 616.27 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 46188762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).