methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate

C12H16FN3O4S — CID 61125659

IUPACmethyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C12H16FN3O4S/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,4-7,14H2,1H3
InChIKeyZTOYLKLQBCXECW-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.48
Rot. Bonds2

About methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 61125659) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID61125659
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Namemethyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2N)CC1
InChIInChI=1S/C12H16FN3O4S/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,4-7,14H2,1H3
InChIKeyZTOYLKLQBCXECW-UHFFFAOYSA-N
XLogP0.48
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61126039
methyl 4-(5-amino-2-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125849
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
1-(2-amino-4-fluorophenyl)sulfonylazetidin-3-ol
CID 107212176
methyl 4-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
CID 69446701
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587315

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate (CID 61125659) is methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2N)CC1.
What is the InChIKey of methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is ZTOYLKLQBCXECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/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,4-7,14H2,1H3.
What are the key properties of methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 61125659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).