2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid

C20H22N2O6S — CID 142028113

IUPAC2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
SMILESCOc1ccc(OC2CCN(Sc3cccc(C(=O)O)c3C(=O)NO)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-13-5-7-14(8-6-13)28-15-9-11-22(12-10-15)29-17-4-2-3-16(20(24)25)18(17)19(23)21-26/h2-8,15,26H,9-12H2,1H3,(H,21,23)(H,24,25)
InChIKeyMPFWJVLMVQEDJH-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.06
Rot. Bonds7

About 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid

2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid (PubChem CID 142028113) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
PubChem CID142028113
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid
SMILESCOc1ccc(OC2CCN(Sc3cccc(C(=O)O)c3C(=O)NO)CC2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-13-5-7-14(8-6-13)28-15-9-11-22(12-10-15)29-17-4-2-3-16(20(24)25)18(17)19(23)21-26/h2-8,15,26H,9-12H2,1H3,(H,21,23)(H,24,25)
InChIKeyMPFWJVLMVQEDJH-UHFFFAOYSA-N
XLogP3.06
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfanyl-N-hydroxy-6-methoxybenzamide
CID 142096195
N-hydroxy-2-(methylamino)-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028071
N-hydroxy-2,3-dimethoxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylbenzamide
CID 142028119
2-chloro-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanylthiophene-3-carboxamide;chloromethane
CID 142028058
(2-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396817
N-hydroxy-6-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfanyl-1,3-benzothiazole-7-carboxamide
CID 142028030
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-N-hydroxy-6-methoxybenzamide
CID 20613325
N-[5-methoxy-3-(4-phenoxypiperidin-1-yl)sulfanylthiophen-2-yl]oxyhydroxylamine
CID 142096228
3-[4-(1,3-benzodioxol-5-yloxy)piperidin-1-yl]sulfonyl-2-(hydroxycarbamoyl)benzoic acid
CID 20613423
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid?
The IUPAC name of 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid (CID 142028113) is 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid is COc1ccc(OC2CCN(Sc3cccc(C(=O)O)c3C(=O)NO)CC2)cc1.
What is the InChIKey of 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid?
The InChIKey is MPFWJVLMVQEDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-13-5-7-14(8-6-13)28-15-9-11-22(12-10-15)29-17-4-2-3-16(20(24)25)18(17)19(23)21-26/h2-8,15,26H,9-12H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid?
2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid has a molecular weight of 418.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxycarbamoyl)-3-[4-(4-methoxyphenoxy)piperidin-1-yl]sulfanylbenzoic acid is sourced from PubChem (CID 142028113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).