1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine

C24H40N2O4S — CID 101469644

IUPAC1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2[C@H](CON3C(C)(C)CCCC3(C)C)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C24H40N2O4S/c1-18(2)22-14-9-19(17-30-26-23(3,4)15-8-16-24(26,5)6)25(22)31(27,28)21-12-10-20(29-7)11-13-21/h10-13,18-19,22H,8-9,14-17H2,1-7H3/t19-,22+/m0/s1
InChIKeyOHXMWDRYPZOKIP-SIKLNZKXSA-N
MW452.66 g/mol
LogP4.85
Rot. Bonds7

About 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine

1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine (PubChem CID 101469644) has the molecular formula C24H40N2O4S and a molecular weight of 452.66 g/mol. Its IUPAC name is 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
PubChem CID101469644
Molecular FormulaC24H40N2O4S
Molecular Weight452.66 g/mol
Exact Mass452.27
IUPAC Name1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2[C@H](CON3C(C)(C)CCCC3(C)C)CC[C@@H]2C(C)C)cc1
InChIInChI=1S/C24H40N2O4S/c1-18(2)22-14-9-19(17-30-26-23(3,4)15-8-16-24(26,5)6)25(22)31(27,28)21-12-10-20(29-7)11-13-21/h10-13,18-19,22H,8-9,14-17H2,1-7H3/t19-,22+/m0/s1
InChIKeyOHXMWDRYPZOKIP-SIKLNZKXSA-N
XLogP4.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.66
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine (CID 101469644) is 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine is COc1ccc(S(=O)(=O)N2[C@H](CON3C(C)(C)CCCC3(C)C)CC[C@@H]2C(C)C)cc1.
What is the InChIKey of 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The InChIKey is OHXMWDRYPZOKIP-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H40N2O4S/c1-18(2)22-14-9-19(17-30-26-23(3,4)15-8-16-24(26,5)6)25(22)31(27,28)21-12-10-20(29-7)11-13-21/h10-13,18-19,22H,8-9,14-17H2,1-7H3/t19-,22+/m0/s1.
What are the key properties of 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine has a molecular weight of 452.66 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,5R)-1-(4-methoxyphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 101469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).