2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone

C27H38N4O3S — CID 52916643

IUPAC2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)c(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)c(C)c1
InChIInChI=1S/C27H38N4O3S/c1-21-15-22(2)26(23(3)16-21)19-29-11-13-30(14-12-29)27(32)17-28-25-9-10-31(18-25)35(33,34)20-24-7-5-4-6-8-24/h4-8,15-16,25,28H,9-14,17-20H2,1-3H3/t25-/m0/s1
InChIKeyOJOLVZUABFKYBK-VWLOTQADSA-N
MW498.69 g/mol
LogP2.45
Rot. Bonds8

About 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone

2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 52916643) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID52916643
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)c(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)c(C)c1
InChIInChI=1S/C27H38N4O3S/c1-21-15-22(2)26(23(3)16-21)19-29-11-13-30(14-12-29)27(32)17-28-25-9-10-31(18-25)35(33,34)20-24-7-5-4-6-8-24/h4-8,15-16,25,28H,9-14,17-20H2,1-3H3/t25-/m0/s1
InChIKeyOJOLVZUABFKYBK-VWLOTQADSA-N
XLogP2.45
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone (CID 52916643) is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(C)c(CN2CCN(C(=O)CN[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)CC2)c(C)c1.
What is the InChIKey of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is OJOLVZUABFKYBK-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-21-15-22(2)26(23(3)16-21)19-29-11-13-30(14-12-29)27(32)17-28-25-9-10-31(18-25)35(33,34)20-24-7-5-4-6-8-24/h4-8,15-16,25,28H,9-14,17-20H2,1-3H3/t25-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 498.69 g/mol, XLogP of 2.45, 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-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52916643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).