3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C12H13ClN2O4S — CID 134374875

IUPAC3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC[C@@](O)(CO)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c13-10-5-9(6-14)1-2-11(10)20(18,19)15-4-3-12(17,7-15)8-16/h1-2,5,16-17H,3-4,7-8H2/t12-/m0/s1
InChIKeyVDLVZRQGGTZEDS-LBPRGKRZSA-N
MW316.77 g/mol
LogP0.33
Rot. Bonds3

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

3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134374875) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134374875
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CC[C@@](O)(CO)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c13-10-5-9(6-14)1-2-11(10)20(18,19)15-4-3-12(17,7-15)8-16/h1-2,5,16-17H,3-4,7-8H2/t12-/m0/s1
InChIKeyVDLVZRQGGTZEDS-LBPRGKRZSA-N
XLogP0.33
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134374875) is 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CC[C@@](O)(CO)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VDLVZRQGGTZEDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c13-10-5-9(6-14)1-2-11(10)20(18,19)15-4-3-12(17,7-15)8-16/h1-2,5,16-17H,3-4,7-8H2/t12-/m0/s1.
What are the key properties of 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 316.77 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134374875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).