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

C25H24ClN3O2S — CID 59454625

IUPAC4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H24ClN3O2S/c26-25-15-23(12-11-22(25)16-27)29(17-20-7-3-1-4-8-20)24-13-14-28(18-24)32(30,31)19-21-9-5-2-6-10-21/h1-12,15,24H,13-14,17-19H2/t24-/m0/s1
InChIKeyWXIVTPJQFDPPOG-DEOSSOPVSA-N
MW466.01 g/mol
LogP4.82
Rot. Bonds7

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

4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (PubChem CID 59454625) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
PubChem CID59454625
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC Name4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N(Cc2ccccc2)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl
InChIInChI=1S/C25H24ClN3O2S/c26-25-15-23(12-11-22(25)16-27)29(17-20-7-3-1-4-8-20)24-13-14-28(18-24)32(30,31)19-21-9-5-2-6-10-21/h1-12,15,24H,13-14,17-19H2/t24-/m0/s1
InChIKeyWXIVTPJQFDPPOG-DEOSSOPVSA-N
XLogP4.82
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.82
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-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile (CID 59454625) is 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is N#Cc1ccc(N(Cc2ccccc2)[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)cc1Cl.
What is the InChIKey of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
The InChIKey is WXIVTPJQFDPPOG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c26-25-15-23(12-11-22(25)16-27)29(17-20-7-3-1-4-8-20)24-13-14-28(18-24)32(30,31)19-21-9-5-2-6-10-21/h1-12,15,24H,13-14,17-19H2/t24-/m0/s1.
What are the key properties of 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile?
4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile has a molecular weight of 466.01 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 59454625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).