(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C20H23N3O4S — CID 135852698

IUPAC(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/c3ccc(O)cc3)C2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-4-10-19(11-5-15)28(26,27)23-12-2-3-17(14-23)20(25)22-21-13-16-6-8-18(24)9-7-16/h4-11,13,17,24H,2-3,12,14H2,1H3,(H,22,25)/b21-13+/t17-/m0/s1
InChIKeyUZSZNUXMGUYARL-RSZPVBOMSA-N
MW401.49 g/mol
LogP2.25
Rot. Bonds5

About (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 135852698) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID135852698
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/c3ccc(O)cc3)C2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-4-10-19(11-5-15)28(26,27)23-12-2-3-17(14-23)20(25)22-21-13-16-6-8-18(24)9-7-16/h4-11,13,17,24H,2-3,12,14H2,1H3,(H,22,25)/b21-13+/t17-/m0/s1
InChIKeyUZSZNUXMGUYARL-RSZPVBOMSA-N
XLogP2.25
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027
(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
(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135562536
(3R)-N-[(Z)-(3-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409083
(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 9409087
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349663
(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27519920
(3R)-N-[(Z)-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 25412482

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 135852698) is (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N/N=C/c3ccc(O)cc3)C2)cc1.
What is the InChIKey of (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UZSZNUXMGUYARL-RSZPVBOMSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-4-10-19(11-5-15)28(26,27)23-12-2-3-17(14-23)20(25)22-21-13-16-6-8-18(24)9-7-16/h4-11,13,17,24H,2-3,12,14H2,1H3,(H,22,25)/b21-13+/t17-/m0/s1.
What are the key properties of (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 135852698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).