2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid

C16H21N3O6S — CID 119172373

IUPAC2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)O)cc2)CC1
InChIInChI=1S/C16H21N3O6S/c1-12(20)18-7-9-19(10-8-18)26(24,25)14-5-3-13(4-6-14)16(23)17(2)11-15(21)22/h3-6H,7-11H2,1-2H3,(H,21,22)
InChIKeyAMYVWYJYRVBMJK-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.30
Rot. Bonds5

About 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid

2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid (PubChem CID 119172373) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
PubChem CID119172373
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)O)cc2)CC1
InChIInChI=1S/C16H21N3O6S/c1-12(20)18-7-9-19(10-8-18)26(24,25)14-5-3-13(4-6-14)16(23)17(2)11-15(21)22/h3-6H,7-11H2,1-2H3,(H,21,22)
InChIKeyAMYVWYJYRVBMJK-UHFFFAOYSA-N
XLogP-0.30
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[3-(dimethylamino)propyl]benzamide
CID 109060231
1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-4-morpholin-4-ylsulfonylbenzamide
CID 8855114
ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 47952715
2-chloroprop-2-enyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 46518940
N-butyl-N-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973673
1-[4-[4-(1-aminoethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 43102421
N-methyl-N-(3-phenoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 38580276
4-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960788

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid (CID 119172373) is 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid is CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
The InChIKey is AMYVWYJYRVBMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-12(20)18-7-9-19(10-8-18)26(24,25)14-5-3-13(4-6-14)16(23)17(2)11-15(21)22/h3-6H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid has a molecular weight of 383.43 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 119172373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).