N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide

C14H12ClF4N3O2S — CID 3710970

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H12ClF4N3O2S/c15-12-7-9(14(17,18)19)8-21-13(12)20-5-6-22-25(23,24)11-3-1-10(16)2-4-11/h1-4,7-8,22H,5-6H2,(H,20,21)
InChIKeyFPXKYWWURHFIPT-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.28
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 3710970) has the molecular formula C14H12ClF4N3O2S and a molecular weight of 397.78 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
PubChem CID3710970
Molecular FormulaC14H12ClF4N3O2S
Molecular Weight397.78 g/mol
Exact Mass397.03
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C14H12ClF4N3O2S/c15-12-7-9(14(17,18)19)8-21-13(12)20-5-6-22-25(23,24)11-3-1-10(16)2-4-11/h1-4,7-8,22H,5-6H2,(H,20,21)
InChIKeyFPXKYWWURHFIPT-UHFFFAOYSA-N
XLogP3.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.28
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]-2,6-difluorobenzenesulfonamide
CID 35405703
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
CID 1479545
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
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide
CID 137462583
2-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzene-1,2-diamine
CID 2783012
3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 158421332
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide (CID 3710970) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is FPXKYWWURHFIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF4N3O2S/c15-12-7-9(14(17,18)19)8-21-13(12)20-5-6-22-25(23,24)11-3-1-10(16)2-4-11/h1-4,7-8,22H,5-6H2,(H,20,21).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 397.78 g/mol, XLogP of 3.28, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3710970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).