(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C25H32N4O6S — CID 25412482

IUPAC(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCNC(=O)COc1ccc(/C=N\NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C25H32N4O6S/c1-4-26-24(30)17-35-22-12-9-19(14-23(22)34-3)15-27-28-25(31)20-6-5-13-29(16-20)36(32,33)21-10-7-18(2)8-11-21/h7-12,14-15,20H,4-6,13,16-17H2,1-3H3,(H,26,30)(H,28,31)/b27-15-/t20-/m1/s1
InChIKeyZVPADCJKRDRIKZ-UXLQVQPCSA-N
MW516.62 g/mol
LogP2.07
Rot. Bonds10

About (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 25412482) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID25412482
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Name(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCCNC(=O)COc1ccc(/C=N\NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C25H32N4O6S/c1-4-26-24(30)17-35-22-12-9-19(14-23(22)34-3)15-27-28-25(31)20-6-5-13-29(16-20)36(32,33)21-10-7-18(2)8-11-21/h7-12,14-15,20H,4-6,13,16-17H2,1-3H3,(H,26,30)(H,28,31)/b27-15-/t20-/m1/s1
InChIKeyZVPADCJKRDRIKZ-UXLQVQPCSA-N
XLogP2.07
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135562536
(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852698
(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
methyl N-[(E)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 6910037
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 3969532
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656
N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151849
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 25412482) is (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is CCNC(=O)COc1ccc(/C=N\NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZVPADCJKRDRIKZ-UXLQVQPCSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-4-26-24(30)17-35-22-12-9-19(14-23(22)34-3)15-27-28-25(31)20-6-5-13-29(16-20)36(32,33)21-10-7-18(2)8-11-21/h7-12,14-15,20H,4-6,13,16-17H2,1-3H3,(H,26,30)(H,28,31)/b27-15-/t20-/m1/s1.
What are the key properties of (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 25412482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).