4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

C21H24ClN3O2S — CID 59454724

IUPAC4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCC(C)S(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H24ClN3O2S/c1-16(2)28(26,27)24-11-10-20(15-24)25(14-17-6-4-3-5-7-17)19-9-8-18(13-23)21(22)12-19/h3-9,12,16,20H,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyYDFXJWSEIQWUCZ-FQEVSTJZSA-N
MW417.96 g/mol
LogP4.03
Rot. Bonds6

About 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile

4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 59454724) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID59454724
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESCC(C)S(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H24ClN3O2S/c1-16(2)28(26,27)24-11-10-20(15-24)25(14-17-6-4-3-5-7-17)19-9-8-18(13-23)21(22)12-19/h3-9,12,16,20H,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyYDFXJWSEIQWUCZ-FQEVSTJZSA-N
XLogP4.03
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 59454724) is 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is CC(C)S(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is YDFXJWSEIQWUCZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-16(2)28(26,27)24-11-10-20(15-24)25(14-17-6-4-3-5-7-17)19-9-8-18(13-23)21(22)12-19/h3-9,12,16,20H,10-11,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 417.96 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 59454724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).