methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate

C26H28N2O4S — CID 92682652

IUPACmethyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2O4S/c1-32-26(29)24-14-12-21(13-15-24)20-33(30,31)28-18-16-27(17-19-28)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3
InChIKeyRZHJXCJTNPEEBF-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.71
Rot. Bonds7

About methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate

methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate (PubChem CID 92682652) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
PubChem CID92682652
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Namemethyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H28N2O4S/c1-32-26(29)24-14-12-21(13-15-24)20-33(30,31)28-18-16-27(17-19-28)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3
InChIKeyRZHJXCJTNPEEBF-UHFFFAOYSA-N
XLogP3.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
methyl 6-(4-benzhydrylpiperazin-1-yl)pyridine-3-carboxylate
CID 14987941
methyl 4-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 92676862
methyl 4-[[(1R)-1-phenylpropyl]sulfamoylmethyl]benzoate
CID 92646992
N-[(1S)-1-phenylpropyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 28569285
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
N-(1-phenylpropyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 43875835
N-[2-(4-benzylsulfonylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4830143

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate (CID 92682652) is methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate?
The InChIKey is RZHJXCJTNPEEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-32-26(29)24-14-12-21(13-15-24)20-33(30,31)28-18-16-27(17-19-28)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25H,16-20H2,1H3.
What are the key properties of methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate?
methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate has a molecular weight of 464.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate is sourced from PubChem (CID 92682652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).