N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

C13H20N4O3S — CID 17349660

IUPACN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCn1cccc1/C=N/NC(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H20N4O3S/c1-16-7-4-6-12(16)9-14-15-13(18)11-5-3-8-17(10-11)21(2,19)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H,15,18)/b14-9+
InChIKeyZSTIAPCHVKWMNS-NTEUORMPSA-N
MW312.39 g/mol
LogP0.15
Rot. Bonds4

About N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide

N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 17349660) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID17349660
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCn1cccc1/C=N/NC(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H20N4O3S/c1-16-7-4-6-12(16)9-14-15-13(18)11-5-3-8-17(10-11)21(2,19)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H,15,18)/b14-9+
InChIKeyZSTIAPCHVKWMNS-NTEUORMPSA-N
XLogP0.15
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17087853
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
(3R)-1-methylsulfonyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]piperidine-3-carboxamide
CID 27520642
(3S)-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27519920
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349663
(3S)-N-[(Z)-furan-3-ylmethylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27485860
1-(4-methylphenyl)sulfonyl-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 8900427
1-(4-methylphenyl)sulfonyl-N-[(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 53356587
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
1-(benzenesulfonyl)-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349457
1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
CID 135622933

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide (CID 17349660) is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is Cn1cccc1/C=N/NC(=O)C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is ZSTIAPCHVKWMNS-NTEUORMPSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16-7-4-6-12(16)9-14-15-13(18)11-5-3-8-17(10-11)21(2,19)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H,15,18)/b14-9+.
What are the key properties of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide?
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 312.39 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17349660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).