[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid

C23H26N2O5S — CID 66851915

IUPAC[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(OC(c2ccccn2)S(=O)O)cc1
InChIInChI=1S/C23H26N2O5S/c26-21(25-20-16-9-14-10-17(20)13-23(27,11-14)12-16)15-4-6-18(7-5-15)30-22(31(28)29)19-3-1-2-8-24-19/h1-8,14,16-17,20,22,27H,9-13H2,(H,25,26)(H,28,29)
InChIKeyCLCKDPSNRHNTRD-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.05
Rot. Bonds6

About [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid

[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid (PubChem CID 66851915) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid.

Molecular Properties

Compound Name[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid
PubChem CID66851915
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(OC(c2ccccn2)S(=O)O)cc1
InChIInChI=1S/C23H26N2O5S/c26-21(25-20-16-9-14-10-17(20)13-23(27,11-14)12-16)15-4-6-18(7-5-15)30-22(31(28)29)19-3-1-2-8-24-19/h1-8,14,16-17,20,22,27H,9-13H2,(H,25,26)(H,28,29)
InChIKeyCLCKDPSNRHNTRD-UHFFFAOYSA-N
XLogP3.05
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-2-adamantyl)-2-propoxypyridine-3-carboxamide
CID 141207972
(4-carboxyphenoxy)-pyridin-2-ylmethanesulfinate
CID 66852011
N-(5-hydroxy-2-adamantyl)-1-pyridin-2-ylsulfonylpiperidine-4-carboxamide
CID 24955047
5-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 66635643
N-(5-hydroxy-2-adamantyl)-6-(4-pyridin-2-ylpiperidin-1-yl)pyridine-2-carboxamide
CID 54591981
N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-4-(methylsulfonylmethoxy)benzamide
CID 71068876
1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 67020981
N-(5-hydroxy-2-adamantyl)-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxamide
CID 24954685
N-(2-adamantyl)-4-[4-[4-(2-adamantylcarbamoyl)phenoxy]-2,3,5,6-tetrafluorophenoxy]benzamide
CID 4244949
N-(5-hydroxy-2-adamantyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 127037649
N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 98345928
2-(4-benzylpiperidin-1-yl)-N-(5-hydroxy-2-adamantyl)propanamide
CID 11603631

Frequently Asked Questions

What is the IUPAC name of [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid?
The IUPAC name of [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid (CID 66851915) is [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid.
What is the SMILES notation for [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid?
The canonical SMILES for [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(OC(c2ccccn2)S(=O)O)cc1.
What is the InChIKey of [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid?
The InChIKey is CLCKDPSNRHNTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c26-21(25-20-16-9-14-10-17(20)13-23(27,11-14)12-16)15-4-6-18(7-5-15)30-22(31(28)29)19-3-1-2-8-24-19/h1-8,14,16-17,20,22,27H,9-13H2,(H,25,26)(H,28,29).
What are the key properties of [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid?
[4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid has a molecular weight of 442.54 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-hydroxy-2-adamantyl)carbamoyl]phenoxy]-pyridin-2-ylmethanesulfinic acid is sourced from PubChem (CID 66851915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).