4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one

C14H19BrN2O5S2 — CID 56574805

IUPAC4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H19BrN2O5S2/c1-9(2)13-14(18)16-6-7-17(13)24(21,22)12-8-10(23(3,19)20)4-5-11(12)15/h4-5,8-9,13H,6-7H2,1-3H3,(H,16,18)
InChIKeyCUVQMPOXIAEXFG-UHFFFAOYSA-N
MW439.35 g/mol
LogP1.00
Rot. Bonds4

About 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one

4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one (PubChem CID 56574805) has the molecular formula C14H19BrN2O5S2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
PubChem CID56574805
Molecular FormulaC14H19BrN2O5S2
Molecular Weight439.35 g/mol
Exact Mass437.99
IUPAC Name4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H19BrN2O5S2/c1-9(2)13-14(18)16-6-7-17(13)24(21,22)12-8-10(23(3,19)20)4-5-11(12)15/h4-5,8-9,13H,6-7H2,1-3H3,(H,16,18)
InChIKeyCUVQMPOXIAEXFG-UHFFFAOYSA-N
XLogP1.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one (CID 56574805) is 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br.
What is the InChIKey of 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The InChIKey is CUVQMPOXIAEXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5S2/c1-9(2)13-14(18)16-6-7-17(13)24(21,22)12-8-10(23(3,19)20)4-5-11(12)15/h4-5,8-9,13H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one has a molecular weight of 439.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 56574805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).