1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine

C26H43N3O5S2 — CID 46204352

IUPAC1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(CCS(=O)(=O)N3CCC(CCN4CCCC4)CC3)C2)c(C)c1
InChIInChI=1S/C26H43N3O5S2/c1-21-18-25(34-3)19-22(2)26(21)36(32,33)29-16-9-24(20-29)10-17-35(30,31)28-14-7-23(8-15-28)6-13-27-11-4-5-12-27/h18-19,23-24H,4-17,20H2,1-3H3
InChIKeyOSSPRUDBZKMTST-UHFFFAOYSA-N
MW541.78 g/mol
LogP3.24
Rot. Bonds10

About 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine

1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine (PubChem CID 46204352) has the molecular formula C26H43N3O5S2 and a molecular weight of 541.78 g/mol. Its IUPAC name is 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine.

Molecular Properties

Compound Name1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine
PubChem CID46204352
Molecular FormulaC26H43N3O5S2
Molecular Weight541.78 g/mol
Exact Mass541.26
IUPAC Name1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC(CCS(=O)(=O)N3CCC(CCN4CCCC4)CC3)C2)c(C)c1
InChIInChI=1S/C26H43N3O5S2/c1-21-18-25(34-3)19-22(2)26(21)36(32,33)29-16-9-24(20-29)10-17-35(30,31)28-14-7-23(8-15-28)6-13-27-11-4-5-12-27/h18-19,23-24H,4-17,20H2,1-3H3
InChIKeyOSSPRUDBZKMTST-UHFFFAOYSA-N
XLogP3.24
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.78
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine?
The IUPAC name of 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine (CID 46204352) is 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine.
What is the SMILES notation for 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine?
The canonical SMILES for 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine is COc1cc(C)c(S(=O)(=O)N2CCC(CCS(=O)(=O)N3CCC(CCN4CCCC4)CC3)C2)c(C)c1.
What is the InChIKey of 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine?
The InChIKey is OSSPRUDBZKMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5S2/c1-21-18-25(34-3)19-22(2)26(21)36(32,33)29-16-9-24(20-29)10-17-35(30,31)28-14-7-23(8-15-28)6-13-27-11-4-5-12-27/h18-19,23-24H,4-17,20H2,1-3H3.
What are the key properties of 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine?
1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine has a molecular weight of 541.78 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethylsulfonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine is sourced from PubChem (CID 46204352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).