2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide

C27H26ClF3N4O3S — CID 126349041

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide
SMILESO=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NN=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26ClF3N4O3S/c28-24-12-11-21(27(29,30)31)17-25(24)35(39(37,38)23-9-5-2-6-10-23)19-26(36)33-32-22-13-15-34(16-14-22)18-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H,33,36)
InChIKeyDEZOTDXAVWLELC-UHFFFAOYSA-N
MW579.04 g/mol
LogP5.32
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide (PubChem CID 126349041) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide
PubChem CID126349041
Molecular FormulaC27H26ClF3N4O3S
Molecular Weight579.04 g/mol
Exact Mass578.14
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide
SMILESO=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NN=C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26ClF3N4O3S/c28-24-12-11-21(27(29,30)31)17-25(24)35(39(37,38)23-9-5-2-6-10-23)19-26(36)33-32-22-13-15-34(16-14-22)18-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H,33,36)
InChIKeyDEZOTDXAVWLELC-UHFFFAOYSA-N
XLogP5.32
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 55.32
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

N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126340370
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(2,6-difluorophenyl)acetamide
CID 2207937
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126355708
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 43881491
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126336951
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-benzyl-N-methylacetamide
CID 1311493
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 126334954
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 3892532
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126353417
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(4-tert-butylcyclohexylidene)amino]acetamide
CID 5211353

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide (CID 126349041) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide is O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NN=C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is DEZOTDXAVWLELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c28-24-12-11-21(27(29,30)31)17-25(24)35(39(37,38)23-9-5-2-6-10-23)19-26(36)33-32-22-13-15-34(16-14-22)18-20-7-3-1-4-8-20/h1-12,17H,13-16,18-19H2,(H,33,36).
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 579.04 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(1-benzylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 126349041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).