(2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one

C23H27Cl2N3O3S — CID 93145982

IUPAC(2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCN1C(=O)[C@H](Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C23H27Cl2N3O3S/c1-2-12-28-22(29)21(15-17-6-4-3-5-7-17)26-23(28)10-13-27(14-11-23)32(30,31)18-8-9-19(24)20(25)16-18/h3-9,16,21,26H,2,10-15H2,1H3/t21-/m0/s1
InChIKeyZSQVZVDFQHKMHE-NRFANRHFSA-N
MW496.46 g/mol
LogP3.93
Rot. Bonds6

About (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 93145982) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID93145982
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC Name(2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCCN1C(=O)[C@H](Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C23H27Cl2N3O3S/c1-2-12-28-22(29)21(15-17-6-4-3-5-7-17)26-23(28)10-13-27(14-11-23)32(30,31)18-8-9-19(24)20(25)16-18/h3-9,16,21,26H,2,10-15H2,1H3/t21-/m0/s1
InChIKeyZSQVZVDFQHKMHE-NRFANRHFSA-N
XLogP3.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 93145982) is (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one is CCCN1C(=O)[C@H](Cc2ccccc2)NC12CCN(S(=O)(=O)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is ZSQVZVDFQHKMHE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c1-2-12-28-22(29)21(15-17-6-4-3-5-7-17)26-23(28)10-13-27(14-11-23)32(30,31)18-8-9-19(24)20(25)16-18/h3-9,16,21,26H,2,10-15H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 496.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-8-(3,4-dichlorophenyl)sulfonyl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 93145982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).