1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid

C19H19FN2O7S — CID 70019566

IUPAC1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
SMILESNC(=O)N1CCC(S(=O)(=O)c2ccc(Oc3ccccc3F)cc2)C(O)(C(=O)O)C1
InChIInChI=1S/C19H19FN2O7S/c20-14-3-1-2-4-15(14)29-12-5-7-13(8-6-12)30(27,28)16-9-10-22(18(21)25)11-19(16,26)17(23)24/h1-8,16,26H,9-11H2,(H2,21,25)(H,23,24)
InChIKeyZMUQUVUKUFVBNA-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.36
Rot. Bonds5

About 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid

1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid (PubChem CID 70019566) has the molecular formula C19H19FN2O7S and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
PubChem CID70019566
Molecular FormulaC19H19FN2O7S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
SMILESNC(=O)N1CCC(S(=O)(=O)c2ccc(Oc3ccccc3F)cc2)C(O)(C(=O)O)C1
InChIInChI=1S/C19H19FN2O7S/c20-14-3-1-2-4-15(14)29-12-5-7-13(8-6-12)30(27,28)16-9-10-22(18(21)25)11-19(16,26)17(23)24/h1-8,16,26H,9-11H2,(H2,21,25)(H,23,24)
InChIKeyZMUQUVUKUFVBNA-UHFFFAOYSA-N
XLogP1.36
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-carbamoyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 70021869
1-carbamoyl-4-[4-(2-chlorophenyl)piperidin-1-yl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid
CID 70020830
1-carbamoyl-3-hydroxy-4-[4-(2-methylphenyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 70021172
1-carbamoyl-3-hydroxy-4-[4-[(4-methylphenyl)methoxy]piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 70021824
1-carbamoyl-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2,2,3-trimethylpiperidine-3-carboxylic acid
CID 70019939
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 90584913
[2-fluoro-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 79517826
2-(4-ethoxyphenyl)-1-[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 110411560
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 71806014
N-(2-fluoro-6-phenoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 75502909

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid (CID 70019566) is 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid is NC(=O)N1CCC(S(=O)(=O)c2ccc(Oc3ccccc3F)cc2)C(O)(C(=O)O)C1.
What is the InChIKey of 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
The InChIKey is ZMUQUVUKUFVBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O7S/c20-14-3-1-2-4-15(14)29-12-5-7-13(8-6-12)30(27,28)16-9-10-22(18(21)25)11-19(16,26)17(23)24/h1-8,16,26H,9-11H2,(H2,21,25)(H,23,24).
What are the key properties of 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid?
1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid has a molecular weight of 438.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-4-[4-(2-fluorophenoxy)phenyl]sulfonyl-3-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 70019566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).