methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate

C13H17FN2O4S — CID 115533406

IUPACmethyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2cc(N)ccc2F)C1
InChIInChI=1S/C13H17FN2O4S/c1-20-13(17)9-3-2-6-16(8-9)21(18,19)12-7-10(15)4-5-11(12)14/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyKJUKXZJSQLMRKR-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.98
Rot. Bonds3

About methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate

methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 115533406) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID115533406
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)c2cc(N)ccc2F)C1
InChIInChI=1S/C13H17FN2O4S/c1-20-13(17)9-3-2-6-16(8-9)21(18,19)12-7-10(15)4-5-11(12)14/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyKJUKXZJSQLMRKR-UHFFFAOYSA-N
XLogP0.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.98
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 (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
methyl 1-(3-amino-5-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 115533410
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
methyl 1-[(2-amino-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 115533411
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]ethanone
CID 63846761
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
CID 103530315
methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 79032886
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
methyl 1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305546
methyl 1-(2,4,6-trifluorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 78968691
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 115533406) is methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate is COC(=O)C1CCCN(S(=O)(=O)c2cc(N)ccc2F)C1.
What is the InChIKey of methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is KJUKXZJSQLMRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-20-13(17)9-3-2-6-16(8-9)21(18,19)12-7-10(15)4-5-11(12)14/h4-5,7,9H,2-3,6,8,15H2,1H3.
What are the key properties of methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate?
methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-amino-2-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 115533406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).