4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide

C25H27N3O3S — CID 38817450

IUPAC4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3S/c29-25(26-24-9-5-2-6-10-24)23-13-11-21(12-14-23)19-27-15-17-28(18-16-27)32(30,31)20-22-7-3-1-4-8-22/h1-14H,15-20H2,(H,26,29)
InChIKeyKGLLGPPIEWUTRN-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.59
Rot. Bonds7

About 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide

4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide (PubChem CID 38817450) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
PubChem CID38817450
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H27N3O3S/c29-25(26-24-9-5-2-6-10-24)23-13-11-21(12-14-23)19-27-15-17-28(18-16-27)32(30,31)20-22-7-3-1-4-8-22/h1-14H,15-20H2,(H,26,29)
InChIKeyKGLLGPPIEWUTRN-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996
4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 31694826
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
N-(4-phenylmethoxyphenyl)-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 28633511
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-(phenylcarbamoylamino)benzamide
CID 60510762
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3-bromophenyl)benzamide
CID 43919510
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-pyridin-3-ylbenzamide
CID 43921733

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide?
The IUPAC name of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide (CID 38817450) is 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide?
The InChIKey is KGLLGPPIEWUTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-25(26-24-9-5-2-6-10-24)23-13-11-21(12-14-23)19-27-15-17-28(18-16-27)32(30,31)20-22-7-3-1-4-8-22/h1-14H,15-20H2,(H,26,29).
What are the key properties of 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide?
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide has a molecular weight of 449.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide is sourced from PubChem (CID 38817450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).