2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile

C18H16ClFN2O5S — CID 134367555

IUPAC2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(Cl)cc2)[C@](O)(CO)C1
InChIInChI=1S/C18H16ClFN2O5S/c19-13-1-4-15(5-2-13)27-17-9-22(10-18(17,24)11-23)28(25,26)16-6-3-14(20)7-12(16)8-21/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyNHBBJEBTHUFFCB-ZWKOTPCHSA-N
MW426.85 g/mol
LogP1.53
Rot. Bonds5

About 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile

2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile (PubChem CID 134367555) has the molecular formula C18H16ClFN2O5S and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile
PubChem CID134367555
Molecular FormulaC18H16ClFN2O5S
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Name2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(Cl)cc2)[C@](O)(CO)C1
InChIInChI=1S/C18H16ClFN2O5S/c19-13-1-4-15(5-2-13)27-17-9-22(10-18(17,24)11-23)28(25,26)16-6-3-14(20)7-12(16)8-21/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyNHBBJEBTHUFFCB-ZWKOTPCHSA-N
XLogP1.53
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile?
The IUPAC name of 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile (CID 134367555) is 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile?
The canonical SMILES for 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile is N#Cc1cc(F)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(Cl)cc2)[C@](O)(CO)C1.
What is the InChIKey of 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile?
The InChIKey is NHBBJEBTHUFFCB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S/c19-13-1-4-15(5-2-13)27-17-9-22(10-18(17,24)11-23)28(25,26)16-6-3-14(20)7-12(16)8-21/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile?
2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile has a molecular weight of 426.85 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-5-fluorobenzonitrile is sourced from PubChem (CID 134367555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).