4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one

C17H25N3O6S2 — CID 56541664

IUPAC4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H25N3O6S2/c1-13(2)16-17(21)18-7-8-20(16)28(24,25)15-5-3-14(4-6-15)27(22,23)19-9-11-26-12-10-19/h3-6,13,16H,7-12H2,1-2H3,(H,18,21)
InChIKeyDAVVCAWMLLWOSF-UHFFFAOYSA-N
MW431.54 g/mol
LogP-0.15
Rot. Bonds5

About 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one

4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one (PubChem CID 56541664) has the molecular formula C17H25N3O6S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
PubChem CID56541664
Molecular FormulaC17H25N3O6S2
Molecular Weight431.54 g/mol
Exact Mass431.12
IUPAC Name4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H25N3O6S2/c1-13(2)16-17(21)18-7-8-20(16)28(24,25)15-5-3-14(4-6-15)27(22,23)19-9-11-26-12-10-19/h3-6,13,16H,7-12H2,1-2H3,(H,18,21)
InChIKeyDAVVCAWMLLWOSF-UHFFFAOYSA-N
XLogP-0.15
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one (CID 56541664) is 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
The InChIKey is DAVVCAWMLLWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S2/c1-13(2)16-17(21)18-7-8-20(16)28(24,25)15-5-3-14(4-6-15)27(22,23)19-9-11-26-12-10-19/h3-6,13,16H,7-12H2,1-2H3,(H,18,21).
What are the key properties of 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one?
4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one has a molecular weight of 431.54 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-ylsulfonylphenyl)sulfonyl-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 56541664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).