4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile

C20H18FN3O5S — CID 134367576

IUPAC4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(C#N)c(F)c2)[C@](O)(CO)C1
InChIInChI=1S/C20H18FN3O5S/c1-13-6-14(8-22)2-5-18(13)30(27,28)24-10-19(20(26,11-24)12-25)29-16-4-3-15(9-23)17(21)7-16/h2-7,19,25-26H,10-12H2,1H3/t19-,20+/m0/s1
InChIKeyRXNBROCPNDBIDE-VQTJNVASSA-N
MW431.45 g/mol
LogP1.05
Rot. Bonds5

About 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile

4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 134367576) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID134367576
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC Name4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(C#N)c(F)c2)[C@](O)(CO)C1
InChIInChI=1S/C20H18FN3O5S/c1-13-6-14(8-22)2-5-18(13)30(27,28)24-10-19(20(26,11-24)12-25)29-16-4-3-15(9-23)17(21)7-16/h2-7,19,25-26H,10-12H2,1H3/t19-,20+/m0/s1
InChIKeyRXNBROCPNDBIDE-VQTJNVASSA-N
XLogP1.05
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile (CID 134367576) is 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(C#N)c(F)c2)[C@](O)(CO)C1.
What is the InChIKey of 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is RXNBROCPNDBIDE-VQTJNVASSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-13-6-14(8-22)2-5-18(13)30(27,28)24-10-19(20(26,11-24)12-25)29-16-4-3-15(9-23)17(21)7-16/h2-7,19,25-26H,10-12H2,1H3/t19-,20+/m0/s1.
What are the key properties of 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 431.45 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-(4-cyano-3-fluorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 134367576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).