4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile

C25H23ClFN3O2S — CID 59454882

IUPAC4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2F)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H23ClFN3O2S/c26-24-14-22(11-10-20(24)15-28)30(16-21-8-4-5-9-25(21)27)23-12-13-29(17-23)33(31,32)18-19-6-2-1-3-7-19/h1-11,14,23H,12-13,16-18H2/t23-/m0/s1
InChIKeyPLCGAFLWCIFCRJ-QHCPKHFHSA-N
MW484.00 g/mol
LogP4.96
Rot. Bonds7

About 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile

4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile (PubChem CID 59454882) has the molecular formula C25H23ClFN3O2S and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
PubChem CID59454882
Molecular FormulaC25H23ClFN3O2S
Molecular Weight484.00 g/mol
Exact Mass483.12
IUPAC Name4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2F)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H23ClFN3O2S/c26-24-14-22(11-10-20(24)15-28)30(16-21-8-4-5-9-25(21)27)23-12-13-29(17-23)33(31,32)18-19-6-2-1-3-7-19/h1-11,14,23H,12-13,16-18H2/t23-/m0/s1
InChIKeyPLCGAFLWCIFCRJ-QHCPKHFHSA-N
XLogP4.96
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile (CID 59454882) is 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile is N#Cc1ccc(N(Cc2ccccc2F)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl.
What is the InChIKey of 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile?
The InChIKey is PLCGAFLWCIFCRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClFN3O2S/c26-24-14-22(11-10-20(24)15-28)30(16-21-8-4-5-9-25(21)27)23-12-13-29(17-23)33(31,32)18-19-6-2-1-3-7-19/h1-11,14,23H,12-13,16-18H2/t23-/m0/s1.
What are the key properties of 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile?
4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile has a molecular weight of 484.00 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 59454882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).