5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C18H16Cl2N2O5S — CID 139300717

IUPAC5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(Cl)cc2)[C@@](O)(CO)C1
InChIInChI=1S/C18H16Cl2N2O5S/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
InChIKeyASHAHKVYLRHMGO-ROUUACIJSA-N
MW443.31 g/mol
LogP2.04
Rot. Bonds5

About 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 139300717) has the molecular formula C18H16Cl2N2O5S and a molecular weight of 443.31 g/mol. Its IUPAC name is 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID139300717
Molecular FormulaC18H16Cl2N2O5S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(Cl)cc2)[C@@](O)(CO)C1
InChIInChI=1S/C18H16Cl2N2O5S/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
InChIKeyASHAHKVYLRHMGO-ROUUACIJSA-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 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 139300717) is 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@H](Oc2ccc(Cl)cc2)[C@@](O)(CO)C1.
What is the InChIKey of 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ASHAHKVYLRHMGO-ROUUACIJSA-N. The full InChI is InChI=1S/C18H16Cl2N2O5S/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 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile 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 5-chloro-2-[(3S,4S)-4-(4-chlorophenoxy)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 139300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).