3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid

C18H25N3O6S — CID 149431802

IUPAC3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1C(=O)c1cc(S(C)(=O)=O)ccc1N1CCOCC1
InChIInChI=1S/C18H25N3O6S/c1-13-12-20(18(23)24)5-6-21(13)17(22)15-11-14(28(2,25)26)3-4-16(15)19-7-9-27-10-8-19/h3-4,11,13H,5-10,12H2,1-2H3,(H,23,24)
InChIKeyRJPPVIOYCNHCEL-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.75
Rot. Bonds3

About 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid

3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid (PubChem CID 149431802) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid
PubChem CID149431802
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1C(=O)c1cc(S(C)(=O)=O)ccc1N1CCOCC1
InChIInChI=1S/C18H25N3O6S/c1-13-12-20(18(23)24)5-6-21(13)17(22)15-11-14(28(2,25)26)3-4-16(15)19-7-9-27-10-8-19/h3-4,11,13H,5-10,12H2,1-2H3,(H,23,24)
InChIKeyRJPPVIOYCNHCEL-UHFFFAOYSA-N
XLogP0.75
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid (CID 149431802) is 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1C(=O)c1cc(S(C)(=O)=O)ccc1N1CCOCC1.
What is the InChIKey of 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid?
The InChIKey is RJPPVIOYCNHCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-13-12-20(18(23)24)5-6-21(13)17(22)15-11-14(28(2,25)26)3-4-16(15)19-7-9-27-10-8-19/h3-4,11,13H,5-10,12H2,1-2H3,(H,23,24).
What are the key properties of 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid?
3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-methylsulfonyl-2-morpholin-4-ylbenzoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 149431802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).