(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

C15H21N3O3S — CID 27512193

IUPAC(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc(/C=N\NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H21N3O3S/c1-12-5-7-13(8-6-12)10-16-17-15(19)14-4-3-9-18(11-14)22(2,20)21/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,17,19)/b16-10-/t14-/m1/s1
InChIKeyKMQDNVQONJPTDU-KWZJRMENSA-N
MW323.42 g/mol
LogP1.12
Rot. Bonds4

About (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 27512193) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID27512193
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc(/C=N\NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H21N3O3S/c1-12-5-7-13(8-6-12)10-16-17-15(19)14-4-3-9-18(11-14)22(2,20)21/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,17,19)/b16-10-/t14-/m1/s1
InChIKeyKMQDNVQONJPTDU-KWZJRMENSA-N
XLogP1.12
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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
(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
(3S)-N-[(Z)-furan-3-ylmethylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27485860
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349660
(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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135562536
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
(3R)-1-methylsulfonyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]piperidine-3-carboxamide
CID 27520642

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (CID 27512193) is (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is Cc1ccc(/C=N\NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is KMQDNVQONJPTDU-KWZJRMENSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-12-5-7-13(8-6-12)10-16-17-15(19)14-4-3-9-18(11-14)22(2,20)21/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,17,19)/b16-10-/t14-/m1/s1.
What are the key properties of (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 27512193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).