(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H27N3O6S — CID 135562536

IUPAC(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1O
InChIInChI=1S/C22H27N3O6S/c1-15-6-8-18(9-7-15)32(28,29)25-10-4-5-17(14-25)22(27)24-23-13-16-11-19(30-2)21(26)20(12-16)31-3/h6-9,11-13,17,26H,4-5,10,14H2,1-3H3,(H,24,27)/b23-13+/t17-/m1/s1
InChIKeyDJCJEZNLCISCNA-YXUUZYBBSA-N
MW461.54 g/mol
LogP2.27
Rot. Bonds7

About (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 135562536) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID135562536
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1O
InChIInChI=1S/C22H27N3O6S/c1-15-6-8-18(9-7-15)32(28,29)25-10-4-5-17(14-25)22(27)24-23-13-16-11-19(30-2)21(26)20(12-16)31-3/h6-9,11-13,17,26H,4-5,10,14H2,1-3H3,(H,24,27)/b23-13+/t17-/m1/s1
InChIKeyDJCJEZNLCISCNA-YXUUZYBBSA-N
XLogP2.27
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852698
(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 25412482
(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027
(3R)-N-[(Z)-(3-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409083
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 9409087
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
(3S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156324
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 135562536) is (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1cc(/C=N/NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc(OC)c1O.
What is the InChIKey of (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is DJCJEZNLCISCNA-YXUUZYBBSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-15-6-8-18(9-7-15)32(28,29)25-10-4-5-17(14-25)22(27)24-23-13-16-11-19(30-2)21(26)20(12-16)31-3/h6-9,11-13,17,26H,4-5,10,14H2,1-3H3,(H,24,27)/b23-13+/t17-/m1/s1.
What are the key properties of (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 135562536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).