2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

C29H33N3O3S — CID 11577002

IUPAC2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)NC(Cc2ccccc2)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C29H33N3O3S/c1-2-23-13-15-26(16-14-23)36(34,35)31-19-17-29(18-20-31)30-27(21-24-9-5-3-6-10-24)28(33)32(29)22-25-11-7-4-8-12-25/h3-16,27,30H,2,17-22H2,1H3
InChIKeySEWCJZFNPFZAKY-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.97
Rot. Bonds7

About 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one

2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 11577002) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID11577002
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCc1ccc(S(=O)(=O)N2CCC3(CC2)NC(Cc2ccccc2)C(=O)N3Cc2ccccc2)cc1
InChIInChI=1S/C29H33N3O3S/c1-2-23-13-15-26(16-14-23)36(34,35)31-19-17-29(18-20-31)30-27(21-24-9-5-3-6-10-24)28(33)32(29)22-25-11-7-4-8-12-25/h3-16,27,30H,2,17-22H2,1H3
InChIKeySEWCJZFNPFZAKY-UHFFFAOYSA-N
XLogP3.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 11577002) is 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is CCc1ccc(S(=O)(=O)N2CCC3(CC2)NC(Cc2ccccc2)C(=O)N3Cc2ccccc2)cc1.
What is the InChIKey of 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is SEWCJZFNPFZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-2-23-13-15-26(16-14-23)36(34,35)31-19-17-29(18-20-31)30-27(21-24-9-5-3-6-10-24)28(33)32(29)22-25-11-7-4-8-12-25/h3-16,27,30H,2,17-22H2,1H3.
What are the key properties of 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one?
2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 503.67 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-8-(4-ethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 11577002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).