4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one

C12H16ClN3O3S — CID 63600961

IUPAC4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(N)cccc1Cl
InChIInChI=1S/C12H16ClN3O3S/c1-2-10-12(17)15-6-7-16(10)20(18,19)11-8(13)4-3-5-9(11)14/h3-5,10H,2,6-7,14H2,1H3,(H,15,17)
InChIKeyQVNGBSDCDXKGHW-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.82
Rot. Bonds3

About 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one

4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one (PubChem CID 63600961) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
PubChem CID63600961
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(N)cccc1Cl
InChIInChI=1S/C12H16ClN3O3S/c1-2-10-12(17)15-6-7-16(10)20(18,19)11-8(13)4-3-5-9(11)14/h3-5,10H,2,6-7,14H2,1H3,(H,15,17)
InChIKeyQVNGBSDCDXKGHW-UHFFFAOYSA-N
XLogP0.82
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one (CID 63600961) is 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)c1c(N)cccc1Cl.
What is the InChIKey of 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one?
The InChIKey is QVNGBSDCDXKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-2-10-12(17)15-6-7-16(10)20(18,19)11-8(13)4-3-5-9(11)14/h3-5,10H,2,6-7,14H2,1H3,(H,15,17).
What are the key properties of 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one?
4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one has a molecular weight of 317.80 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one is sourced from PubChem (CID 63600961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).