(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol

C22H28N2O5S — CID 42595059

IUPAC(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1OC1CCN([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2O)CC1
InChIInChI=1S/C22H28N2O5S/c1-28-21-9-5-6-10-22(21)29-17-11-13-23(14-12-17)19-15-24(16-20(19)25)30(26,27)18-7-3-2-4-8-18/h2-10,17,19-20,25H,11-16H2,1H3/t19-,20-/m0/s1
InChIKeySTCLRXCIXNGAAT-PMACEKPBSA-N
MW432.54 g/mol
LogP1.97
Rot. Bonds6

About (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol

(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol (PubChem CID 42595059) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol
PubChem CID42595059
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1OC1CCN([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2O)CC1
InChIInChI=1S/C22H28N2O5S/c1-28-21-9-5-6-10-22(21)29-17-11-13-23(14-12-17)19-15-24(16-20(19)25)30(26,27)18-7-3-2-4-8-18/h2-10,17,19-20,25H,11-16H2,1H3/t19-,20-/m0/s1
InChIKeySTCLRXCIXNGAAT-PMACEKPBSA-N
XLogP1.97
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-4-morpholin-4-ylpyrrolidin-3-ol
CID 67536684
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CID 133118876
3-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexan-1-ol
CID 163258410
1-(benzenesulfonyl)-N-(3-cyclopentyloxy-4-methoxyphenyl)piperidine-2-carboxamide
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1-[4-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 90617002
4-[4-(2-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 70735264
1-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 91813618
4-(2-methoxyphenoxy)-1-piperidin-3-ylpiperidine
CID 56713457
1-[2-[1-(benzenesulfonyl)piperidin-3-yl]oxyphenyl]-4-methylpiperazine
CID 58817434
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998
(4S)-4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 95872118
1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol (CID 42595059) is (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol is COc1ccccc1OC1CCN([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol?
The InChIKey is STCLRXCIXNGAAT-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-28-21-9-5-6-10-22(21)29-17-11-13-23(14-12-17)19-15-24(16-20(19)25)30(26,27)18-7-3-2-4-8-18/h2-10,17,19-20,25H,11-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol?
(3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol has a molecular weight of 432.54 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(benzenesulfonyl)-4-[4-(2-methoxyphenoxy)piperidin-1-yl]pyrrolidin-3-ol is sourced from PubChem (CID 42595059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).