4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one

C16H25N3O4S — CID 120587104

IUPAC4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3O4S/c1-23-15(12-17)11-16(20)18-7-9-19(10-8-18)24(21,22)13-14-5-3-2-4-6-14/h2-6,15H,7-13,17H2,1H3
InChIKeyFSCSUFDPCORORS-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.02
Rot. Bonds7

About 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one

4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one (PubChem CID 120587104) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
PubChem CID120587104
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H25N3O4S/c1-23-15(12-17)11-16(20)18-7-9-19(10-8-18)24(21,22)13-14-5-3-2-4-6-14/h2-6,15H,7-13,17H2,1H3
InChIKeyFSCSUFDPCORORS-UHFFFAOYSA-N
XLogP0.02
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119687248
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
4-amino-3-methoxy-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120594194
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
2-(4-aminophenyl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 119687217
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911648
4-amino-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one
CID 120587011
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one (CID 120587104) is 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one is COC(CN)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one?
The InChIKey is FSCSUFDPCORORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-23-15(12-17)11-16(20)18-7-9-19(10-8-18)24(21,22)13-14-5-3-2-4-6-14/h2-6,15H,7-13,17H2,1H3.
What are the key properties of 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one?
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one has a molecular weight of 355.46 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one is sourced from PubChem (CID 120587104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).