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

C31H34Cl2N4O3S — CID 142909098

IUPAC8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)c3ccccc3)C1)CC2
InChIInChI=1S/C31H34Cl2N4O3S/c32-27-12-11-24(21-28(27)33)31(15-18-36(22-31)41(39)26-9-5-2-6-10-26)40-20-19-35-16-13-30(14-17-35)29(38)34-23-37(30)25-7-3-1-4-8-25/h1-12,21H,13-20,22-23H2,(H,34,38)
InChIKeyHJADFDGZFCNSJB-UHFFFAOYSA-N
MW613.61 g/mol
LogP5.06
Rot. Bonds8

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

8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 142909098) has the molecular formula C31H34Cl2N4O3S and a molecular weight of 613.61 g/mol. Its IUPAC name is 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID142909098
Molecular FormulaC31H34Cl2N4O3S
Molecular Weight613.61 g/mol
Exact Mass612.17
IUPAC Name8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)c3ccccc3)C1)CC2
InChIInChI=1S/C31H34Cl2N4O3S/c32-27-12-11-24(21-28(27)33)31(15-18-36(22-31)41(39)26-9-5-2-6-10-26)40-20-19-35-16-13-30(14-17-35)29(38)34-23-37(30)25-7-3-1-4-8-25/h1-12,21H,13-20,22-23H2,(H,34,38)
InChIKeyHJADFDGZFCNSJB-UHFFFAOYSA-N
XLogP5.06
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 142909098) is 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CCOC1(c3ccc(Cl)c(Cl)c3)CCN(S(=O)c3ccccc3)C1)CC2.
What is the InChIKey of 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is HJADFDGZFCNSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3S/c32-27-12-11-24(21-28(27)33)31(15-18-36(22-31)41(39)26-9-5-2-6-10-26)40-20-19-35-16-13-30(14-17-35)29(38)34-23-37(30)25-7-3-1-4-8-25/h1-12,21H,13-20,22-23H2,(H,34,38).
What are the key properties of 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 613.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(benzenesulfinyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 142909098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).