methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate

C28H38N4O5S — CID 118367348

IUPACmethyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(C(=O)c3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C28H38N4O5S/c1-21-17-30(20-24-7-11-26(12-8-24)28(34)37-3)18-22(2)32(21)27(33)25-9-5-23(6-10-25)19-29-13-15-31(16-14-29)38(4,35)36/h5-12,21-22H,13-20H2,1-4H3/t21-,22+
InChIKeyUYXLEFQSVQERAT-SZPZYZBQSA-N
MW542.70 g/mol
LogP2.29
Rot. Bonds7

About methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate (PubChem CID 118367348) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
PubChem CID118367348
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Namemethyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(C(=O)c3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C28H38N4O5S/c1-21-17-30(20-24-7-11-26(12-8-24)28(34)37-3)18-22(2)32(21)27(33)25-9-5-23(6-10-25)19-29-13-15-31(16-14-29)38(4,35)36/h5-12,21-22H,13-20H2,1-4H3/t21-,22+
InChIKeyUYXLEFQSVQERAT-SZPZYZBQSA-N
XLogP2.29
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(3R,5S)-4-(furan-2-carbonyl)-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367051
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzohydrazide
CID 63572108
N-hydroxy-4-[[(3R,5S)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]benzamide
CID 118367551
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
CID 160501122
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate (CID 118367348) is methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(C(=O)c3ccc(CN4CCN(S(C)(=O)=O)CC4)cc3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is UYXLEFQSVQERAT-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-21-17-30(20-24-7-11-26(12-8-24)28(34)37-3)18-22(2)32(21)27(33)25-9-5-23(6-10-25)19-29-13-15-31(16-14-29)38(4,35)36/h5-12,21-22H,13-20H2,1-4H3/t21-,22+.
What are the key properties of methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 542.70 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).