3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide

C20H20Cl3N3O3S — CID 3451830

IUPAC3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C20H20Cl3N3O3S/c1-13(16-8-9-17(21)19(23)18(16)22)24-25-20(27)14-6-5-7-15(12-14)30(28,29)26-10-3-2-4-11-26/h5-9,12H,2-4,10-11H2,1H3,(H,25,27)
InChIKeyWDAHMZIJQVAMRJ-UHFFFAOYSA-N
MW488.82 g/mol
LogP4.98
Rot. Bonds5

About 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide

3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide (PubChem CID 3451830) has the molecular formula C20H20Cl3N3O3S and a molecular weight of 488.82 g/mol. Its IUPAC name is 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
PubChem CID3451830
Molecular FormulaC20H20Cl3N3O3S
Molecular Weight488.82 g/mol
Exact Mass487.03
IUPAC Name3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C20H20Cl3N3O3S/c1-13(16-8-9-17(21)19(23)18(16)22)24-25-20(27)14-6-5-7-15(12-14)30(28,29)26-10-3-2-4-11-26/h5-9,12H,2-4,10-11H2,1H3,(H,25,27)
InChIKeyWDAHMZIJQVAMRJ-UHFFFAOYSA-N
XLogP4.98
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

N-[1-(4-fluorophenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3295556
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135775289
N-[1-(furan-2-yl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4251869
N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 137129713
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135755195
2-chloro-N-methyl-5-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 55835371
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
2-chloro-N-methyl-5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 55835241
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide?
The IUPAC name of 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide (CID 3451830) is 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide?
The canonical SMILES for 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide is CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide?
The InChIKey is WDAHMZIJQVAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O3S/c1-13(16-8-9-17(21)19(23)18(16)22)24-25-20(27)14-6-5-7-15(12-14)30(28,29)26-10-3-2-4-11-26/h5-9,12H,2-4,10-11H2,1H3,(H,25,27).
What are the key properties of 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide?
3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide has a molecular weight of 488.82 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylsulfonyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 3451830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).