N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide

C12H23N3O4S — CID 112991956

IUPACN-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H23N3O4S/c1-3-4-9-20(18,19)13-10-12(17)15-7-5-14(6-8-15)11(2)16/h13H,3-10H2,1-2H3
InChIKeyKGLGWQLHAVWGIN-UHFFFAOYSA-N
MW305.40 g/mol
LogP-0.60
Rot. Bonds6

About N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide

N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide (PubChem CID 112991956) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide
PubChem CID112991956
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H23N3O4S/c1-3-4-9-20(18,19)13-10-12(17)15-7-5-14(6-8-15)11(2)16/h13H,3-10H2,1-2H3
InChIKeyKGLGWQLHAVWGIN-UHFFFAOYSA-N
XLogP-0.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide (CID 112991956) is N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide?
The InChIKey is KGLGWQLHAVWGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-3-4-9-20(18,19)13-10-12(17)15-7-5-14(6-8-15)11(2)16/h13H,3-10H2,1-2H3.
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide?
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide has a molecular weight of 305.40 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide is sourced from PubChem (CID 112991956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).