4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one

C12H15ClN2O4S — CID 63605732

IUPAC4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCOc1cc(Cl)ccc1S(=O)(=O)N1CCNC(=O)C1C
InChIInChI=1S/C12H15ClN2O4S/c1-8-12(16)14-5-6-15(8)20(17,18)11-4-3-9(13)7-10(11)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyBPKVVVQMGISLJL-UHFFFAOYSA-N
MW318.78 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one

4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one (PubChem CID 63605732) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
PubChem CID63605732
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCOc1cc(Cl)ccc1S(=O)(=O)N1CCNC(=O)C1C
InChIInChI=1S/C12H15ClN2O4S/c1-8-12(16)14-5-6-15(8)20(17,18)11-4-3-9(13)7-10(11)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyBPKVVVQMGISLJL-UHFFFAOYSA-N
XLogP0.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 110708003
4-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 63361954
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63362640
4-(5-chloro-2-methoxyphenyl)sulfonyl-3-(3-chlorophenyl)piperazin-2-one
CID 110656949
4-(5-chloro-2-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)piperazin-2-one
CID 110604529
(3aS,6aS)-1-(4-chloro-2-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597628
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-3-methylpiperazin-2-one
CID 63362436
4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
CID 63602666
4-(3-amino-2,5-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 79889413
4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606842
ethyl 2-[1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 3767271
ethyl 2-[(2S)-1-(2,4-dichlorophenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 1478976

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one?
The IUPAC name of 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one (CID 63605732) is 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one?
The canonical SMILES for 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one is COc1cc(Cl)ccc1S(=O)(=O)N1CCNC(=O)C1C.
What is the InChIKey of 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one?
The InChIKey is BPKVVVQMGISLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-8-12(16)14-5-6-15(8)20(17,18)11-4-3-9(13)7-10(11)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one?
4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one has a molecular weight of 318.78 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one is sourced from PubChem (CID 63605732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).