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

C13H17FN2O4S — CID 82845277

IUPACmethyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-20-13(17)9-4-6-16(7-5-9)21(18,19)10-2-3-12(15)11(14)8-10/h2-3,8-9H,4-7,15H2,1H3
InChIKeyHLRVOEYWOSCVRK-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.98
Rot. Bonds3

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

methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 82845277) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID82845277
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C13H17FN2O4S/c1-20-13(17)9-4-6-16(7-5-9)21(18,19)10-2-3-12(15)11(14)8-10/h2-3,8-9H,4-7,15H2,1H3
InChIKeyHLRVOEYWOSCVRK-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

2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 34032036
2-[1-(4-amino-3-fluorophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82846393
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732213
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
methyl 1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 43908989

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 82845277) is methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1.
What is the InChIKey of methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HLRVOEYWOSCVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-20-13(17)9-4-6-16(7-5-9)21(18,19)10-2-3-12(15)11(14)8-10/h2-3,8-9H,4-7,15H2,1H3.
What are the key properties of methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate?
methyl 1-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-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-(4-amino-3-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 82845277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).