2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid

C16H21N3O6S — CID 119346189

IUPAC2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H21N3O6S/c1-12(20)18-6-8-19(9-7-18)26(24,25)14-5-3-4-13(10-14)16(23)17(2)11-15(21)22/h3-5,10H,6-9,11H2,1-2H3,(H,21,22)
InChIKeySUPINNCRMOQHBV-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.30
Rot. Bonds5

About 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid

2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid (PubChem CID 119346189) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
PubChem CID119346189
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)O)c2)CC1
InChIInChI=1S/C16H21N3O6S/c1-12(20)18-6-8-19(9-7-18)26(24,25)14-5-3-4-13(10-14)16(23)17(2)11-15(21)22/h3-5,10H,6-9,11H2,1-2H3,(H,21,22)
InChIKeySUPINNCRMOQHBV-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-[[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119172373
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24981969
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24818370
2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid
CID 155962510
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(diethylamino)ethyl]benzamide
CID 19257232

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid (CID 119346189) is 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)O)c2)CC1.
What is the InChIKey of 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
The InChIKey is SUPINNCRMOQHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-12(20)18-6-8-19(9-7-18)26(24,25)14-5-3-4-13(10-14)16(23)17(2)11-15(21)22/h3-5,10H,6-9,11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid?
2-[[3-(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-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 119346189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).