methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate

C12H16FN3O4S — CID 61126039

IUPACmethyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C12H16FN3O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3
InChIKeyBYRAWZAGLQLBKB-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.48
Rot. Bonds2

About methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate

methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 61126039) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID61126039
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Namemethyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C12H16FN3O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3
InChIKeyBYRAWZAGLQLBKB-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-(4-fluoro-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818499
methyl 4-(2-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 61125659
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
methyl 4-(3-acetamido-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818596
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
2-fluoro-5-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 63605235
methyl 4-(3-tert-butyl-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 110818549
methyl 4-(1-methylbenzimidazol-5-yl)sulfonylpiperazine-1-carboxylate
CID 110818613
methyl 4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]piperazine-1-carboxylate
CID 110818534

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate (CID 61126039) is methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate is COC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is BYRAWZAGLQLBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-20-12(17)15-4-6-16(7-5-15)21(18,19)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3.
What are the key properties of methyl 4-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate?
methyl 4-(3-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-(3-amino-4-fluorophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 61126039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).