1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

C25H29N3O3S — CID 53025795

IUPAC1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCCOc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(C)c(C)c2-n2cccc23)cc1
InChIInChI=1S/C25H29N3O3S/c1-4-31-20-8-10-21(11-9-20)32(29,30)27-16-13-25(14-17-27)23-6-5-15-28(23)24-19(3)18(2)7-12-22(24)26-25/h5-12,15,26H,4,13-14,16-17H2,1-3H3
InChIKeyDLZOCLVDCKPIQA-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.60
Rot. Bonds4

About 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (PubChem CID 53025795) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].

Molecular Properties

Compound Name1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
PubChem CID53025795
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCCOc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(C)c(C)c2-n2cccc23)cc1
InChIInChI=1S/C25H29N3O3S/c1-4-31-20-8-10-21(11-9-20)32(29,30)27-16-13-25(14-17-27)23-6-5-15-28(23)24-19(3)18(2)7-12-22(24)26-25/h5-12,15,26H,4,13-14,16-17H2,1-3H3
InChIKeyDLZOCLVDCKPIQA-UHFFFAOYSA-N
XLogP4.60
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The IUPAC name of 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (CID 53025795) is 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].
What is the SMILES notation for 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The canonical SMILES for 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is CCOc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(C)c(C)c2-n2cccc23)cc1.
What is the InChIKey of 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The InChIKey is DLZOCLVDCKPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-4-31-20-8-10-21(11-9-20)32(29,30)27-16-13-25(14-17-27)23-6-5-15-28(23)24-19(3)18(2)7-12-22(24)26-25/h5-12,15,26H,4,13-14,16-17H2,1-3H3.
What are the key properties of 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] has a molecular weight of 451.59 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-ethoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is sourced from PubChem (CID 53025795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).