2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile

C19H19ClFN3O2S — CID 16661701

IUPAC2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
SMILESCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19ClFN3O2S/c1-27(25,26)23-9-8-17(13-23)24(12-15-4-2-3-5-19(15)21)16-7-6-14(11-22)18(20)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyWWMZDVNNRCLYSM-KRWDZBQOSA-N
MW407.90 g/mol
LogP3.39
Rot. Bonds5

About 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 16661701) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID16661701
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC Name2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile
SMILESCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C19H19ClFN3O2S/c1-27(25,26)23-9-8-17(13-23)24(12-15-4-2-3-5-19(15)21)16-7-6-14(11-22)18(20)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyWWMZDVNNRCLYSM-KRWDZBQOSA-N
XLogP3.39
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile (CID 16661701) is 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile is CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is WWMZDVNNRCLYSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-27(25,26)23-9-8-17(13-23)24(12-15-4-2-3-5-19(15)21)16-7-6-14(11-22)18(20)10-16/h2-7,10,17H,8-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 407.90 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-fluorophenyl)methyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 16661701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).