8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C33H38Cl2N4O5S — CID 58728515

IUPAC8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(S(=O)(=O)c4ccccc4)CC2)CC3)c1
InChIInChI=1S/C33H38Cl2N4O5S/c1-43-27-7-5-6-26(23-27)39-24-36-31(40)32(39)12-16-37(17-13-32)20-21-44-33(25-10-11-29(34)30(35)22-25)14-18-38(19-15-33)45(41,42)28-8-3-2-4-9-28/h2-11,22-23H,12-21,24H2,1H3,(H,36,40)
InChIKeyLNOMDYQMXXLOFY-UHFFFAOYSA-N
MW673.66 g/mol
LogP5.13
Rot. Bonds9

About 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58728515) has the molecular formula C33H38Cl2N4O5S and a molecular weight of 673.66 g/mol. Its IUPAC name is 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID58728515
Molecular FormulaC33H38Cl2N4O5S
Molecular Weight673.66 g/mol
Exact Mass672.19
IUPAC Name8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(S(=O)(=O)c4ccccc4)CC2)CC3)c1
InChIInChI=1S/C33H38Cl2N4O5S/c1-43-27-7-5-6-26(23-27)39-24-36-31(40)32(39)12-16-37(17-13-32)20-21-44-33(25-10-11-29(34)30(35)22-25)14-18-38(19-15-33)45(41,42)28-8-3-2-4-9-28/h2-11,22-23H,12-21,24H2,1H3,(H,36,40)
InChIKeyLNOMDYQMXXLOFY-UHFFFAOYSA-N
XLogP5.13
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.66
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Related Compounds

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CID 10415418
CID 58611924
CID 58611924
CID 58728161
CID 58728161
CID 58728361
CID 58728361
CID 69690108
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CID 70931308
CID 70931308
CID 70931310
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CID 70931323
CID 70931323

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 58728515) is 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is COc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(S(=O)(=O)c4ccccc4)CC2)CC3)c1.
What is the InChIKey of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LNOMDYQMXXLOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O5S/c1-43-27-7-5-6-26(23-27)39-24-36-31(40)32(39)12-16-37(17-13-32)20-21-44-33(25-10-11-29(34)30(35)22-25)14-18-38(19-15-33)45(41,42)28-8-3-2-4-9-28/h2-11,22-23H,12-21,24H2,1H3,(H,36,40).
What are the key properties of 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 673.66 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58728515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).