2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one

C14H21N3O3S — CID 119270045

IUPAC2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(N)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-12(15)14(18)16-7-9-17(10-8-16)21(19,20)11-13-5-3-2-4-6-13/h2-6,12H,7-11,15H2,1H3
InChIKeyRQTZCPUXLWZADR-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.01
Rot. Bonds4

About 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one

2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 119270045) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID119270045
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(N)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-12(15)14(18)16-7-9-17(10-8-16)21(19,20)11-13-5-3-2-4-6-13/h2-6,12H,7-11,15H2,1H3
InChIKeyRQTZCPUXLWZADR-UHFFFAOYSA-N
XLogP0.01
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(2S)-2-amino-1-(4-benzylsulfonylpiperazin-1-yl)-4-methylsulfanylbutan-1-one
CID 119270041
2-(4-benzylsulfonylpiperazin-1-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 24654199
1-(4-benzylsulfonylpiperazin-1-yl)-2-(diethylamino)-2-phenylethanone
CID 56538250
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one (CID 119270045) is 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one is CC(N)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is RQTZCPUXLWZADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-12(15)14(18)16-7-9-17(10-8-16)21(19,20)11-13-5-3-2-4-6-13/h2-6,12H,7-11,15H2,1H3.
What are the key properties of 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one?
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 311.41 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 119270045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).