methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate

C12H14F2N2O4S — CID 110818577

IUPACmethyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H14F2N2O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3
InChIKeyLWGALVAFMLZPDI-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.04
Rot. Bonds2

About methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 110818577) has the molecular formula C12H14F2N2O4S and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID110818577
Molecular FormulaC12H14F2N2O4S
Molecular Weight320.32 g/mol
Exact Mass320.06
IUPAC Namemethyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H14F2N2O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3
InChIKeyLWGALVAFMLZPDI-UHFFFAOYSA-N
XLogP1.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125659
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
4-(2,4-difluorophenyl)sulfonyl-N-methylpiperazine-1-carbothioamide
CID 9096997
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587315
(2S)-2-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119692242
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 9277342
2-adamantyl-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55388020

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate (CID 110818577) is methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is LWGALVAFMLZPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)11-3-2-9(13)8-10(11)14/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 110818577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).