4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one

C27H35NO4S — CID 123758324

IUPAC4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one
SMILESCOc1ccc(CS(=O)(=O)N2CCC3(CCC(CCC(=O)Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C27H35NO4S/c1-32-26-11-8-24(9-12-26)21-33(30,31)28-17-15-27(16-18-28)14-13-23(20-27)7-10-25(29)19-22-5-3-2-4-6-22/h2-6,8-9,11-12,23H,7,10,13-21H2,1H3
InChIKeyFBAQOFUCJHKZKH-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.00
Rot. Bonds9

About 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one

4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one (PubChem CID 123758324) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one
PubChem CID123758324
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one
SMILESCOc1ccc(CS(=O)(=O)N2CCC3(CCC(CCC(=O)Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C27H35NO4S/c1-32-26-11-8-24(9-12-26)21-33(30,31)28-17-15-27(16-18-28)14-13-23(20-27)7-10-25(29)19-22-5-3-2-4-6-22/h2-6,8-9,11-12,23H,7,10,13-21H2,1H3
InChIKeyFBAQOFUCJHKZKH-UHFFFAOYSA-N
XLogP5.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one?
The IUPAC name of 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one (CID 123758324) is 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one.
What is the SMILES notation for 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one?
The canonical SMILES for 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one is COc1ccc(CS(=O)(=O)N2CCC3(CCC(CCC(=O)Cc4ccccc4)C3)CC2)cc1.
What is the InChIKey of 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one?
The InChIKey is FBAQOFUCJHKZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-32-26-11-8-24(9-12-26)21-33(30,31)28-17-15-27(16-18-28)14-13-23(20-27)7-10-25(29)19-22-5-3-2-4-6-22/h2-6,8-9,11-12,23H,7,10,13-21H2,1H3.
What are the key properties of 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one?
4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one has a molecular weight of 469.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-methoxyphenyl)methylsulfonyl]-8-azaspiro[4.5]decan-3-yl]-1-phenylbutan-2-one is sourced from PubChem (CID 123758324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).