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

C25H30N4O3S — CID 17126443

IUPAC1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cn(Cc3ccccc3C)c3ccccc23)C1
InChIInChI=1S/C25H30N4O3S/c1-3-33(31,32)29-14-8-11-21(18-29)25(30)27-26-15-22-17-28(24-13-7-6-12-23(22)24)16-20-10-5-4-9-19(20)2/h4-7,9-10,12-13,15,17,21H,3,8,11,14,16,18H2,1-2H3,(H,27,30)/b26-15+
InChIKeyWABYCOZYDHJFNL-CVKSISIWSA-N
MW466.61 g/mol
LogP3.51
Rot. Bonds7

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

1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide (PubChem CID 17126443) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
PubChem CID17126443
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cn(Cc3ccccc3C)c3ccccc23)C1
InChIInChI=1S/C25H30N4O3S/c1-3-33(31,32)29-14-8-11-21(18-29)25(30)27-26-15-22-17-28(24-13-7-6-12-23(22)24)16-20-10-5-4-9-19(20)2/h4-7,9-10,12-13,15,17,21H,3,8,11,14,16,18H2,1-2H3,(H,27,30)/b26-15+
InChIKeyWABYCOZYDHJFNL-CVKSISIWSA-N
XLogP3.51
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.51
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

1-ethylsulfonyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]piperidine-3-carboxamide
CID 135622933
3,5-dihydroxy-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 17126770
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063
1-ethylsulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17087853
(3S)-1-ethylsulfonyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 124844073
1-ethylsulfonyl-N-[(E)-(5-ethylthiophen-2-yl)methylideneamino]piperidine-3-carboxamide
CID 17126438
1-ethylsulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 6472618
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405
(3S)-N-(4-ethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641457
trans-(1S,2S)-N-[(Z)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577818
1-ethylsulfonyl-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]piperidine-3-carboxamide
CID 135621504

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide (CID 17126443) is 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)N/N=C/c2cn(Cc3ccccc3C)c3ccccc23)C1.
What is the InChIKey of 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide?
The InChIKey is WABYCOZYDHJFNL-CVKSISIWSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-3-33(31,32)29-14-8-11-21(18-29)25(30)27-26-15-22-17-28(24-13-7-6-12-23(22)24)16-20-10-5-4-9-19(20)2/h4-7,9-10,12-13,15,17,21H,3,8,11,14,16,18H2,1-2H3,(H,27,30)/b26-15+.
What are the key properties of 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide?
1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[(E)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]piperidine-3-carboxamide is sourced from PubChem (CID 17126443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).