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

C32H36Cl2N4O5S — CID 10327016

IUPAC8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-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)C2)CC3)c1
InChIInChI=1S/C32H36Cl2N4O5S/c1-42-26-7-5-6-25(21-26)38-23-35-30(39)31(38)12-15-36(16-13-31)18-19-43-32(24-10-11-28(33)29(34)20-24)14-17-37(22-32)44(40,41)27-8-3-2-4-9-27/h2-11,20-21H,12-19,22-23H2,1H3,(H,35,39)
InChIKeyIGBUTEHKVJVOPY-UHFFFAOYSA-N
MW659.64 g/mol
LogP4.74
Rot. Bonds9

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

8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10327016) has the molecular formula C32H36Cl2N4O5S and a molecular weight of 659.64 g/mol. Its IUPAC name is 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10327016
Molecular FormulaC32H36Cl2N4O5S
Molecular Weight659.64 g/mol
Exact Mass658.18
IUPAC Name8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-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)C2)CC3)c1
InChIInChI=1S/C32H36Cl2N4O5S/c1-42-26-7-5-6-25(21-26)38-23-35-30(39)31(38)12-15-36(16-13-31)18-19-43-32(24-10-11-28(33)29(34)20-24)14-17-37(22-32)44(40,41)27-8-3-2-4-9-27/h2-11,20-21H,12-19,22-23H2,1H3,(H,35,39)
InChIKeyIGBUTEHKVJVOPY-UHFFFAOYSA-N
XLogP4.74
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.64
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10327016) is 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-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)C2)CC3)c1.
What is the InChIKey of 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is IGBUTEHKVJVOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O5S/c1-42-26-7-5-6-25(21-26)38-23-35-30(39)31(38)12-15-36(16-13-31)18-19-43-32(24-10-11-28(33)29(34)20-24)14-17-37(22-32)44(40,41)27-8-3-2-4-9-27/h2-11,20-21H,12-19,22-23H2,1H3,(H,35,39).
What are the key properties of 8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 659.64 g/mol, XLogP of 4.74, 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)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10327016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).