2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C21H25Br2N3O5S — CID 4844929

IUPAC2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1OC
InChIInChI=1S/C21H25Br2N3O5S/c1-30-18-6-3-15(11-19(18)31-2)13-24-21(27)14-25-7-9-26(10-8-25)32(28,29)20-12-16(22)4-5-17(20)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)
InChIKeyJNSFFJPWUXZRRG-UHFFFAOYSA-N
MW591.32 g/mol
LogP2.85
Rot. Bonds8

About 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 4844929) has the molecular formula C21H25Br2N3O5S and a molecular weight of 591.32 g/mol. Its IUPAC name is 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID4844929
Molecular FormulaC21H25Br2N3O5S
Molecular Weight591.32 g/mol
Exact Mass588.99
IUPAC Name2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1OC
InChIInChI=1S/C21H25Br2N3O5S/c1-30-18-6-3-15(11-19(18)31-2)13-24-21(27)14-25-7-9-26(10-8-25)32(28,29)20-12-16(22)4-5-17(20)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27)
InChIKeyJNSFFJPWUXZRRG-UHFFFAOYSA-N
XLogP2.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 4844929) is 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)cc1OC.
What is the InChIKey of 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is JNSFFJPWUXZRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Br2N3O5S/c1-30-18-6-3-15(11-19(18)31-2)13-24-21(27)14-25-7-9-26(10-8-25)32(28,29)20-12-16(22)4-5-17(20)23/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 591.32 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 4844929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).