5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid

C13H17FN2O4S — CID 28552053

IUPAC5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid
SMILESC[C@H]1CCCN(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C13H17FN2O4S/c1-9-3-2-6-16(8-9)21(19,20)15-12-5-4-10(14)7-11(12)13(17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyWWZGUDTZGYXSIZ-VIFPVBQESA-N
MW316.35 g/mol
LogP1.91
Rot. Bonds4

About 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid

5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid (PubChem CID 28552053) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid
PubChem CID28552053
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid
SMILESC[C@H]1CCCN(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C13H17FN2O4S/c1-9-3-2-6-16(8-9)21(19,20)15-12-5-4-10(14)7-11(12)13(17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,17,18)/t9-/m0/s1
InChIKeyWWZGUDTZGYXSIZ-VIFPVBQESA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid?
The IUPAC name of 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid (CID 28552053) is 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid is C[C@H]1CCCN(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid?
The InChIKey is WWZGUDTZGYXSIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9-3-2-6-16(8-9)21(19,20)15-12-5-4-10(14)7-11(12)13(17)18/h4-5,7,9,15H,2-3,6,8H2,1H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid?
5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3S)-3-methylpiperidin-1-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 28552053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).