(3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol

C22H28N2O4S — CID 97415208

IUPAC(3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)N2CCC(N3CC[C@H](O)C3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-4-2-3-5-22(17)28-20-6-8-21(9-7-20)29(26,27)24-14-10-18(11-15-24)23-13-12-19(25)16-23/h2-9,18-19,25H,10-16H2,1H3/t19-/m0/s1
InChIKeyVZHLSWBFNZQAMU-IBGZPJMESA-N
MW416.54 g/mol
LogP3.01
Rot. Bonds5

About (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol

(3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol (PubChem CID 97415208) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol
PubChem CID97415208
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol
SMILESCc1ccccc1Oc1ccc(S(=O)(=O)N2CCC(N3CC[C@H](O)C3)CC2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-4-2-3-5-22(17)28-20-6-8-21(9-7-20)29(26,27)24-14-10-18(11-15-24)23-13-12-19(25)16-23/h2-9,18-19,25H,10-16H2,1H3/t19-/m0/s1
InChIKeyVZHLSWBFNZQAMU-IBGZPJMESA-N
XLogP3.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol (CID 97415208) is (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol is Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC(N3CC[C@H](O)C3)CC2)cc1.
What is the InChIKey of (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The InChIKey is VZHLSWBFNZQAMU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-4-2-3-5-22(17)28-20-6-8-21(9-7-20)29(26,27)24-14-10-18(11-15-24)23-13-12-19(25)16-23/h2-9,18-19,25H,10-16H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol has a molecular weight of 416.54 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-(2-methylphenoxy)phenyl]sulfonylpiperidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 97415208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).