4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one

C12H16ClN3O3S — CID 63595113

IUPAC4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCc1c(N)cc(S(=O)(=O)N2CCNC(=O)C2C)cc1Cl
InChIInChI=1S/C12H16ClN3O3S/c1-7-10(13)5-9(6-11(7)14)20(18,19)16-4-3-15-12(17)8(16)2/h5-6,8H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyLVYSMNRORFLPKJ-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.74
Rot. Bonds2

About 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one

4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one (PubChem CID 63595113) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one
PubChem CID63595113
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCc1c(N)cc(S(=O)(=O)N2CCNC(=O)C2C)cc1Cl
InChIInChI=1S/C12H16ClN3O3S/c1-7-10(13)5-9(6-11(7)14)20(18,19)16-4-3-15-12(17)8(16)2/h5-6,8H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyLVYSMNRORFLPKJ-UHFFFAOYSA-N
XLogP0.74
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.74
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-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one?
The IUPAC name of 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one (CID 63595113) is 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one is Cc1c(N)cc(S(=O)(=O)N2CCNC(=O)C2C)cc1Cl.
What is the InChIKey of 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one?
The InChIKey is LVYSMNRORFLPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-7-10(13)5-9(6-11(7)14)20(18,19)16-4-3-15-12(17)8(16)2/h5-6,8H,3-4,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one?
4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one has a molecular weight of 317.80 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-chloro-4-methylphenyl)sulfonyl-3-methylpiperazin-2-one is sourced from PubChem (CID 63595113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).