N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide

C15H20BrN3O4S — CID 18159049

IUPACN-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrN3O4S/c1-11(17-12(2)20)15(21)18-6-8-19(9-7-18)24(22,23)14-5-3-4-13(16)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,17,20)
InChIKeyUDTMJDBVVQECMK-UHFFFAOYSA-N
MW418.31 g/mol
LogP0.81
Rot. Bonds4

About N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide

N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 18159049) has the molecular formula C15H20BrN3O4S and a molecular weight of 418.31 g/mol. Its IUPAC name is N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID18159049
Molecular FormulaC15H20BrN3O4S
Molecular Weight418.31 g/mol
Exact Mass417.04
IUPAC NameN-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrN3O4S/c1-11(17-12(2)20)15(21)18-6-8-19(9-7-18)24(22,23)14-5-3-4-13(16)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,17,20)
InChIKeyUDTMJDBVVQECMK-UHFFFAOYSA-N
XLogP0.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 18159049) is N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)NC(C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is UDTMJDBVVQECMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4S/c1-11(17-12(2)20)15(21)18-6-8-19(9-7-18)24(22,23)14-5-3-4-13(16)10-14/h3-5,10-11H,6-9H2,1-2H3,(H,17,20).
What are the key properties of N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide?
N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 418.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 18159049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).