5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid

C18H24N2O6S — CID 22464233

IUPAC5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESCNC(C)C#CCOc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)O)cc1
InChIInChI=1S/C18H24N2O6S/c1-13(19-2)4-3-11-26-15-6-8-16(9-7-15)27(24,25)20-12-14(21)5-10-17(20)18(22)23/h6-9,13-14,17,19,21H,5,10-12H2,1-2H3,(H,22,23)
InChIKeyWGCXKAXSZWTOFU-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.28
Rot. Bonds6

About 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid

5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 22464233) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID22464233
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESCNC(C)C#CCOc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)O)cc1
InChIInChI=1S/C18H24N2O6S/c1-13(19-2)4-3-11-26-15-6-8-16(9-7-15)27(24,25)20-12-14(21)5-10-17(20)18(22)23/h6-9,13-14,17,19,21H,5,10-12H2,1-2H3,(H,22,23)
InChIKeyWGCXKAXSZWTOFU-UHFFFAOYSA-N
XLogP0.28
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-1-[4-[(3,4,5-trifluorophenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333750
amino 5-hydroxy-1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonylpiperidine-2-carboxylate
CID 70062330
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333821
N,5-dihydroxy-1-[4-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxamide
CID 20712390
1-[4-[(2-ethylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712324
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 22644873
(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 70216579
1-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,5-dihydroxypiperidine-2-carboxamide
CID 20712345
4-[4-(4-hydroxyhex-2-ynoxy)phenyl]sulfonyl-2,2,6-trimethylmorpholine-3-carboxylic acid
CID 22464316
1-butoxycarbonyl-4-(4-but-2-ynoxyphenyl)sulfonyl-1,4-diazepane-5-carboxylic acid
CID 70089778
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612819

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid (CID 22464233) is 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid is CNC(C)C#CCOc1ccc(S(=O)(=O)N2CC(O)CCC2C(=O)O)cc1.
What is the InChIKey of 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is WGCXKAXSZWTOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-13(19-2)4-3-11-26-15-6-8-16(9-7-15)27(24,25)20-12-14(21)5-10-17(20)18(22)23/h6-9,13-14,17,19,21H,5,10-12H2,1-2H3,(H,22,23).
What are the key properties of 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-[4-(methylamino)pent-2-ynoxy]phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 22464233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).