(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C19H26N2O6S — CID 7536796

IUPAC(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)CC1
InChIInChI=1S/C19H26N2O6S/c1-14(22)20-8-10-21(11-9-20)28(25,26)16-7-5-6-15(12-16)18(24)27-13-17(23)19(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyWCSSDYUFYNKARS-UHFFFAOYSA-N
MW410.49 g/mol
LogP1.31
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 7536796) has the molecular formula C19H26N2O6S and a molecular weight of 410.49 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID7536796
Molecular FormulaC19H26N2O6S
Molecular Weight410.49 g/mol
Exact Mass410.15
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)CC1
InChIInChI=1S/C19H26N2O6S/c1-14(22)20-8-10-21(11-9-20)28(25,26)16-7-5-6-15(12-16)18(24)27-13-17(23)19(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyWCSSDYUFYNKARS-UHFFFAOYSA-N
XLogP1.31
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7914274
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014910
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 9097193
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
2-methylprop-2-enyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55355211
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536778

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 7536796) is (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)CC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is WCSSDYUFYNKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S/c1-14(22)20-8-10-21(11-9-20)28(25,26)16-7-5-6-15(12-16)18(24)27-13-17(23)19(2,3)4/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 410.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 7536796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).