1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one

C11H12ClN3O5S — CID 22222361

IUPAC1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1S(=O)(=O)N1CCNCC1=O
InChIInChI=1S/C11H12ClN3O5S/c1-7-4-8(12)5-9(15(17)18)11(7)21(19,20)14-3-2-13-6-10(14)16/h4-5,13H,2-3,6H2,1H3
InChIKeySKVYSVOJGIEEBL-UHFFFAOYSA-N
MW333.75 g/mol
LogP0.68
Rot. Bonds3

About 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one

1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 22222361) has the molecular formula C11H12ClN3O5S and a molecular weight of 333.75 g/mol. Its IUPAC name is 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID22222361
Molecular FormulaC11H12ClN3O5S
Molecular Weight333.75 g/mol
Exact Mass333.02
IUPAC Name1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1S(=O)(=O)N1CCNCC1=O
InChIInChI=1S/C11H12ClN3O5S/c1-7-4-8(12)5-9(15(17)18)11(7)21(19,20)14-3-2-13-6-10(14)16/h4-5,13H,2-3,6H2,1H3
InChIKeySKVYSVOJGIEEBL-UHFFFAOYSA-N
XLogP0.68
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one (CID 22222361) is 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one is Cc1cc(Cl)cc([N+](=O)[O-])c1S(=O)(=O)N1CCNCC1=O.
What is the InChIKey of 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is SKVYSVOJGIEEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O5S/c1-7-4-8(12)5-9(15(17)18)11(7)21(19,20)14-3-2-13-6-10(14)16/h4-5,13H,2-3,6H2,1H3.
What are the key properties of 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one?
1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 333.75 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methyl-6-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 22222361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).