N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide

C14H11ClF5N3O2S — CID 35405703

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1c(F)cccc1F
InChIInChI=1S/C14H11ClF5N3O2S/c15-9-6-8(14(18,19)20)7-22-13(9)21-4-5-23-26(24,25)12-10(16)2-1-3-11(12)17/h1-3,6-7,23H,4-5H2,(H,21,22)
InChIKeyZKPWDWZVMUGLJF-UHFFFAOYSA-N
MW415.77 g/mol
LogP3.42
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide (PubChem CID 35405703) has the molecular formula C14H11ClF5N3O2S and a molecular weight of 415.77 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide
PubChem CID35405703
Molecular FormulaC14H11ClF5N3O2S
Molecular Weight415.77 g/mol
Exact Mass415.02
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1c(F)cccc1F
InChIInChI=1S/C14H11ClF5N3O2S/c15-9-6-8(14(18,19)20)7-22-13(9)21-4-5-23-26(24,25)12-10(16)2-1-3-11(12)17/h1-3,6-7,23H,4-5H2,(H,21,22)
InChIKeyZKPWDWZVMUGLJF-UHFFFAOYSA-N
XLogP3.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.77
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
CID 3710970
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 26530235
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27888872
2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
CID 2783012
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]benzenesulfonamide
CID 31980902
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 46592275
(1R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(2-fluorophenyl)ethanol
CID 52579767

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide (CID 35405703) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1c(F)cccc1F.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is ZKPWDWZVMUGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF5N3O2S/c15-9-6-8(14(18,19)20)7-22-13(9)21-4-5-23-26(24,25)12-10(16)2-1-3-11(12)17/h1-3,6-7,23H,4-5H2,(H,21,22).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 415.77 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 35405703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).