2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone

C25H34N4O3S — CID 52916531

IUPAC2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-21-7-9-22(10-8-21)18-27-13-15-28(16-14-27)25(30)17-26-24-11-12-29(19-24)33(31,32)20-23-5-3-2-4-6-23/h2-10,24,26H,11-20H2,1H3/t24-/m0/s1
InChIKeyCNQZGCQTAWYEAK-DEOSSOPVSA-N
MW470.64 g/mol
LogP1.83
Rot. Bonds8

About 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 52916531) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID52916531
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C25H34N4O3S/c1-21-7-9-22(10-8-21)18-27-13-15-28(16-14-27)25(30)17-26-24-11-12-29(19-24)33(31,32)20-23-5-3-2-4-6-23/h2-10,24,26H,11-20H2,1H3/t24-/m0/s1
InChIKeyCNQZGCQTAWYEAK-DEOSSOPVSA-N
XLogP1.83
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 52916531) is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccc(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)cc1.
What is the InChIKey of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is CNQZGCQTAWYEAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-21-7-9-22(10-8-21)18-27-13-15-28(16-14-27)25(30)17-26-24-11-12-29(19-24)33(31,32)20-23-5-3-2-4-6-23/h2-10,24,26H,11-20H2,1H3/t24-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 470.64 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52916531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).