(2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide

C25H26N2O8S — CID 58866153

IUPAC(2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide
SMILESO=C(NOCc1ccccc1)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H26N2O8S/c28-21-15-27(22(24(30)23(21)29)25(31)26-34-16-17-7-3-1-4-8-17)36(32,33)20-13-11-19(12-14-20)35-18-9-5-2-6-10-18/h1-14,21-24,28-30H,15-16H2,(H,26,31)/t21-,22-,23-,24-/m1/s1
InChIKeyWPSFECRWGJEQIF-MOUTVQLLSA-N
MW514.56 g/mol
LogP1.18
Rot. Bonds8

About (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide

(2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide (PubChem CID 58866153) has the molecular formula C25H26N2O8S and a molecular weight of 514.56 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide
PubChem CID58866153
Molecular FormulaC25H26N2O8S
Molecular Weight514.56 g/mol
Exact Mass514.14
IUPAC Name(2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide
SMILESO=C(NOCc1ccccc1)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H26N2O8S/c28-21-15-27(22(24(30)23(21)29)25(31)26-34-16-17-7-3-1-4-8-17)36(32,33)20-13-11-19(12-14-20)35-18-9-5-2-6-10-18/h1-14,21-24,28-30H,15-16H2,(H,26,31)/t21-,22-,23-,24-/m1/s1
InChIKeyWPSFECRWGJEQIF-MOUTVQLLSA-N
XLogP1.18
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7R,7aS)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866129
(3aS,4R,7R,7aR)-7-hydroxy-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-N-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 58866156
[(3aR,4R,7S,7aR)-5-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-4-(phenylmethoxycarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] trifluoromethanesulfonate
CID 87821884
N-phenylmethoxy-6-(4-pyridin-4-yloxyphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072364
benzyl 3-hydroxy-4-[(4-phenoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 68561745
6-[4-(2-hydroxyethoxy)phenyl]sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 86590459
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227332
4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
(2R)-5-aminooxy-1-(4-phenylmethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 70216579
6-(4-nitrophenyl)sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072344
(2R)-4-acetyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-phenoxyphenyl)sulfonylpiperazine-2-carboxamide
CID 57162432

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide (CID 58866153) is (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide is O=C(NOCc1ccccc1)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide?
The InChIKey is WPSFECRWGJEQIF-MOUTVQLLSA-N. The full InChI is InChI=1S/C25H26N2O8S/c28-21-15-27(22(24(30)23(21)29)25(31)26-34-16-17-7-3-1-4-8-17)36(32,33)20-13-11-19(12-14-20)35-18-9-5-2-6-10-18/h1-14,21-24,28-30H,15-16H2,(H,26,31)/t21-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide?
(2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4,5-trihydroxy-1-(4-phenoxyphenyl)sulfonyl-N-phenylmethoxypiperidine-2-carboxamide is sourced from PubChem (CID 58866153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).