4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile

C18H16Cl2N2O5S — CID 155539139

IUPAC4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1
InChIInChI=1S/C18H16Cl2N2O5S/c19-13-3-6-16(15(20)7-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)2-5-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyCWNJDRKMIQIHNW-ZWKOTPCHSA-N
MW443.31 g/mol
LogP2.04
Rot. Bonds5

About 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile

4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 155539139) has the molecular formula C18H16Cl2N2O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile
PubChem CID155539139
Molecular FormulaC18H16Cl2N2O5S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1
InChIInChI=1S/C18H16Cl2N2O5S/c19-13-3-6-16(15(20)7-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)2-5-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1
InChIKeyCWNJDRKMIQIHNW-ZWKOTPCHSA-N
XLogP2.04
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile (CID 155539139) is 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1.
What is the InChIKey of 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is CWNJDRKMIQIHNW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S/c19-13-3-6-16(15(20)7-13)28(25,26)22-9-17(18(24,10-22)11-23)27-14-4-1-12(8-21)2-5-14/h1-7,17,23-24H,9-11H2/t17-,18+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile?
4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 443.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 155539139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).