1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

C24H26ClN3O3S — CID 53058067

IUPAC1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(C)c(C)c2-n2cccc23)cc1Cl
InChIInChI=1S/C24H26ClN3O3S/c1-16-6-8-20-23(17(16)2)28-12-4-5-22(28)24(26-20)10-13-27(14-11-24)32(29,30)18-7-9-21(31-3)19(25)15-18/h4-9,12,15,26H,10-11,13-14H2,1-3H3
InChIKeyNRKLWJRCPQMRGW-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.86
Rot. Bonds3

About 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]

1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (PubChem CID 53058067) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].

Molecular Properties

Compound Name1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
PubChem CID53058067
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(C)c(C)c2-n2cccc23)cc1Cl
InChIInChI=1S/C24H26ClN3O3S/c1-16-6-8-20-23(17(16)2)28-12-4-5-22(28)24(26-20)10-13-27(14-11-24)32(29,30)18-7-9-21(31-3)19(25)15-18/h4-9,12,15,26H,10-11,13-14H2,1-3H3
InChIKeyNRKLWJRCPQMRGW-UHFFFAOYSA-N
XLogP4.86
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The IUPAC name of 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] (CID 53058067) is 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine].
What is the SMILES notation for 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The canonical SMILES for 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is COc1ccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(C)c(C)c2-n2cccc23)cc1Cl.
What is the InChIKey of 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
The InChIKey is NRKLWJRCPQMRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-16-6-8-20-23(17(16)2)28-12-4-5-22(28)24(26-20)10-13-27(14-11-24)32(29,30)18-7-9-21(31-3)19(25)15-18/h4-9,12,15,26H,10-11,13-14H2,1-3H3.
What are the key properties of 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]?
1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] has a molecular weight of 472.01 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-chloro-4-methoxyphenyl)sulfonyl-8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine] is sourced from PubChem (CID 53058067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).