1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione

C19H26BrN3O5S — CID 2481264

IUPAC1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)ccc1Br
InChIInChI=1S/C19H26BrN3O5S/c1-15-14-16(2-3-17(15)20)29(26,27)23-8-6-21(7-9-23)18(24)4-5-19(25)22-10-12-28-13-11-22/h2-3,14H,4-13H2,1H3
InChIKeyVGOSBXDZMQLVQI-UHFFFAOYSA-N
MW488.40 g/mol
LogP1.23
Rot. Bonds5

About 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione

1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione (PubChem CID 2481264) has the molecular formula C19H26BrN3O5S and a molecular weight of 488.40 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
PubChem CID2481264
Molecular FormulaC19H26BrN3O5S
Molecular Weight488.40 g/mol
Exact Mass487.08
IUPAC Name1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)ccc1Br
InChIInChI=1S/C19H26BrN3O5S/c1-15-14-16(2-3-17(15)20)29(26,27)23-8-6-21(7-9-23)18(24)4-5-19(25)22-10-12-28-13-11-22/h2-3,14H,4-13H2,1H3
InChIKeyVGOSBXDZMQLVQI-UHFFFAOYSA-N
XLogP1.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione?
The IUPAC name of 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione (CID 2481264) is 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione is Cc1cc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione?
The InChIKey is VGOSBXDZMQLVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O5S/c1-15-14-16(2-3-17(15)20)29(26,27)23-8-6-21(7-9-23)18(24)4-5-19(25)22-10-12-28-13-11-22/h2-3,14H,4-13H2,1H3.
What are the key properties of 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione?
1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione has a molecular weight of 488.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 2481264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).