(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide

C19H23N3O3S2 — CID 9409087

IUPAC(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N/N=C\c3sccc3C)C2)cc1
InChIInChI=1S/C19H23N3O3S2/c1-14-5-7-17(8-6-14)27(24,25)22-10-3-4-16(13-22)19(23)21-20-12-18-15(2)9-11-26-18/h5-9,11-12,16H,3-4,10,13H2,1-2H3,(H,21,23)/b20-12-/t16-/m1/s1
InChIKeyNTVNNOSCHSIMPF-SDLDRHLBSA-N
MW405.55 g/mol
LogP2.92
Rot. Bonds5

About (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide

(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide (PubChem CID 9409087) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
PubChem CID9409087
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N/N=C\c3sccc3C)C2)cc1
InChIInChI=1S/C19H23N3O3S2/c1-14-5-7-17(8-6-14)27(24,25)22-10-3-4-16(13-22)19(23)21-20-12-18-15(2)9-11-26-18/h5-9,11-12,16H,3-4,10,13H2,1-2H3,(H,21,23)/b20-12-/t16-/m1/s1
InChIKeyNTVNNOSCHSIMPF-SDLDRHLBSA-N
XLogP2.92
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
(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)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
(3R)-N-[(Z)-(3-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409083
(3R)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135562536
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-(benzenesulfonyl)-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349457
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
1-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 16863432
(2R)-1-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]piperidine-2-carboxamide
CID 1238328

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide (CID 9409087) is (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N/N=C\c3sccc3C)C2)cc1.
What is the InChIKey of (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
The InChIKey is NTVNNOSCHSIMPF-SDLDRHLBSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-14-5-7-17(8-6-14)27(24,25)22-10-3-4-16(13-22)19(23)21-20-12-18-15(2)9-11-26-18/h5-9,11-12,16H,3-4,10,13H2,1-2H3,(H,21,23)/b20-12-/t16-/m1/s1.
What are the key properties of (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide?
(3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methylphenyl)sulfonyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 9409087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).