3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C17H26ClN3O5S — CID 119911648

IUPAC3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C17H25N3O5S.ClH/c1-18(8-7-17(22)23)13-16(21)19-9-11-20(12-10-19)26(24,25)14-15-5-3-2-4-6-15;/h2-6H,7-14H2,1H3,(H,22,23);1H
InChIKeyYVAMVAJRDWRBHO-UHFFFAOYSA-N
MW419.93 g/mol
LogP0.49
Rot. Bonds8

About 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119911648) has the molecular formula C17H26ClN3O5S and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119911648
Molecular FormulaC17H26ClN3O5S
Molecular Weight419.93 g/mol
Exact Mass419.13
IUPAC Name3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C17H25N3O5S.ClH/c1-18(8-7-17(22)23)13-16(21)19-9-11-20(12-10-19)26(24,25)14-15-5-3-2-4-6-15;/h2-6H,7-14H2,1H3,(H,22,23);1H
InChIKeyYVAMVAJRDWRBHO-UHFFFAOYSA-N
XLogP0.49
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N,N-diethylacetamide
CID 55410721
2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 26624889
2-[benzyl(prop-2-enyl)amino]-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 55598926
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
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
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
2-[benzyl(methyl)amino]-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55409398
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119911648) is 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.Cl.
What is the InChIKey of 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is YVAMVAJRDWRBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S.ClH/c1-18(8-7-17(22)23)13-16(21)19-9-11-20(12-10-19)26(24,25)14-15-5-3-2-4-6-15;/h2-6H,7-14H2,1H3,(H,22,23);1H.
What are the key properties of 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).