[(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate

C14H19N3O7S2 — CID 53240867

IUPAC[(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)ONS(=O)(=O)c2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C14H19N3O7S2/c1-11(18)16-7-9-17(10-8-16)14(19)24-15-26(22,23)13-6-4-3-5-12(13)25(2,20)21/h3-6,15H,7-10H2,1-2H3
InChIKeyWXPTYVOXIBUKGZ-UHFFFAOYSA-N
MW405.45 g/mol
LogP-0.42
Rot. Bonds4

About [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate

[(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate (PubChem CID 53240867) has the molecular formula C14H19N3O7S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate
PubChem CID53240867
Molecular FormulaC14H19N3O7S2
Molecular Weight405.45 g/mol
Exact Mass405.07
IUPAC Name[(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate
SMILESCC(=O)N1CCN(C(=O)ONS(=O)(=O)c2ccccc2S(C)(=O)=O)CC1
InChIInChI=1S/C14H19N3O7S2/c1-11(18)16-7-9-17(10-8-16)14(19)24-15-26(22,23)13-6-4-3-5-12(13)25(2,20)21/h3-6,15H,7-10H2,1-2H3
InChIKeyWXPTYVOXIBUKGZ-UHFFFAOYSA-N
XLogP-0.42
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate?
The IUPAC name of [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate (CID 53240867) is [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate.
What is the SMILES notation for [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate?
The canonical SMILES for [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate is CC(=O)N1CCN(C(=O)ONS(=O)(=O)c2ccccc2S(C)(=O)=O)CC1.
What is the InChIKey of [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate?
The InChIKey is WXPTYVOXIBUKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O7S2/c1-11(18)16-7-9-17(10-8-16)14(19)24-15-26(22,23)13-6-4-3-5-12(13)25(2,20)21/h3-6,15H,7-10H2,1-2H3.
What are the key properties of [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate?
[(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylsulfonylphenyl)sulfonylamino] 4-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 53240867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).