1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide

C18H24N4O3S — CID 135622933

IUPAC1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)C1
InChIInChI=1S/C18H24N4O3S/c1-3-26(24,25)22-10-6-7-14(12-22)18(23)21-19-11-16-13(2)20-17-9-5-4-8-15(16)17/h4-5,8-9,11,14,20H,3,6-7,10,12H2,1-2H3,(H,21,23)/b19-11+
InChIKeyXYTWAGKEQBNJIR-YBFXNURJSA-N
MW376.48 g/mol
LogP1.99
Rot. Bonds5

About 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide

1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide (PubChem CID 135622933) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
PubChem CID135622933
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)C1
InChIInChI=1S/C18H24N4O3S/c1-3-26(24,25)22-10-6-7-14(12-22)18(23)21-19-11-16-13(2)20-17-9-5-4-8-15(16)17/h4-5,8-9,11,14,20H,3,6-7,10,12H2,1-2H3,(H,21,23)/b19-11+
InChIKeyXYTWAGKEQBNJIR-YBFXNURJSA-N
XLogP1.99
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17087853
1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
CID 17126443
1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17126438
(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 124844073
(3R)-N-[(Z)-(4-methylphenyl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 27512193
1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135846336
1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
CID 135621504
1-methylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]piperidine-3-carboxamide
CID 17349650
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-methylsulfonylpiperidine-3-carboxamide
CID 17349660
(3R)-1-methylsulfonyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]piperidine-3-carboxamide
CID 27520642

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide (CID 135622933) is 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)C1.
What is the InChIKey of 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide?
The InChIKey is XYTWAGKEQBNJIR-YBFXNURJSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-3-26(24,25)22-10-6-7-14(12-22)18(23)21-19-11-16-13(2)20-17-9-5-4-8-15(16)17/h4-5,8-9,11,14,20H,3,6-7,10,12H2,1-2H3,(H,21,23)/b19-11+.
What are the key properties of 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide?
1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 135622933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).