1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone

C27H31N3O3S — CID 42887549

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone
SMILESO=C(CNC(Cc1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3S/c31-27(21-28-26(25-14-8-3-9-15-25)20-23-10-4-1-5-11-23)29-16-18-30(19-17-29)34(32,33)22-24-12-6-2-7-13-24/h1-15,26,28H,16-22H2
InChIKeyIDMFNKDZTMXNOX-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.23
Rot. Bonds9

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone (PubChem CID 42887549) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone
PubChem CID42887549
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone
SMILESO=C(CNC(Cc1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C27H31N3O3S/c31-27(21-28-26(25-14-8-3-9-15-25)20-23-10-4-1-5-11-23)29-16-18-30(19-17-29)34(32,33)22-24-12-6-2-7-13-24/h1-15,26,28H,16-22H2
InChIKeyIDMFNKDZTMXNOX-UHFFFAOYSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
2-(1,2-diphenylethylamino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540684
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
N-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 167988550
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911648
1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone (CID 42887549) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone is O=C(CNC(Cc1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone?
The InChIKey is IDMFNKDZTMXNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-27(21-28-26(25-14-8-3-9-15-25)20-23-10-4-1-5-11-23)29-16-18-30(19-17-29)34(32,33)22-24-12-6-2-7-13-24/h1-15,26,28H,16-22H2.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone has a molecular weight of 477.63 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-(1,2-diphenylethylamino)ethanone is sourced from PubChem (CID 42887549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).