4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C13H17ClN2O3S — CID 63606748

IUPAC4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H17ClN2O3S/c1-9-4-5-10(14)8-11(9)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyVTSZFKKWEZFDBL-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.55
Rot. Bonds2

About 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63606748) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63606748
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H17ClN2O3S/c1-9-4-5-10(14)8-11(9)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,17)
InChIKeyVTSZFKKWEZFDBL-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dichlorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63607088
4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 110708016
4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63594591
3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 103989389
4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 110708036
4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 79901572
4-(4-bromo-3-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63607782
4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63594928
4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63596125
4-[(2-amino-4-pyridinyl)sulfonyl]-3,3-dimethylpiperazin-2-one
CID 63601777
4-(4-amino-3-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 81441158
4-(2-amino-5-chlorophenyl)-3,3-dimethylpiperazin-2-one
CID 113315772

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63606748) is 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is Cc1ccc(Cl)cc1S(=O)(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is VTSZFKKWEZFDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9-4-5-10(14)8-11(9)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 316.81 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).