4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile

C21H18ClN3O5S — CID 134378340

IUPAC4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile
SMILESN#Cc1ccc(OC2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)c2ccccc12
InChIInChI=1S/C21H18ClN3O5S/c22-15-6-8-20(24-10-15)31(28,29)25-11-19(21(27,12-25)13-26)30-18-7-5-14(9-23)16-3-1-2-4-17(16)18/h1-8,10,19,26-27H,11-13H2/t19?,21-/m1/s1
InChIKeyCGCBPQPQZUEBIO-VGAJERRHSA-N
MW459.91 g/mol
LogP1.94
Rot. Bonds5

About 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile

4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile (PubChem CID 134378340) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile
PubChem CID134378340
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC Name4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile
SMILESN#Cc1ccc(OC2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)c2ccccc12
InChIInChI=1S/C21H18ClN3O5S/c22-15-6-8-20(24-10-15)31(28,29)25-11-19(21(27,12-25)13-26)30-18-7-5-14(9-23)16-3-1-2-4-17(16)18/h1-8,10,19,26-27H,11-13H2/t19?,21-/m1/s1
InChIKeyCGCBPQPQZUEBIO-VGAJERRHSA-N
XLogP1.94
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile?
The IUPAC name of 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile (CID 134378340) is 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile is N#Cc1ccc(OC2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CO)c2ccccc12.
What is the InChIKey of 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile?
The InChIKey is CGCBPQPQZUEBIO-VGAJERRHSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c22-15-6-8-20(24-10-15)31(28,29)25-11-19(21(27,12-25)13-26)30-18-7-5-14(9-23)16-3-1-2-4-17(16)18/h1-8,10,19,26-27H,11-13H2/t19?,21-/m1/s1.
What are the key properties of 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile?
4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile has a molecular weight of 459.91 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxynaphthalene-1-carbonitrile is sourced from PubChem (CID 134378340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).