N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide

C13H7BrClF3N4O2S — CID 166706288

IUPACN-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnn2c(Br)ccc12)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7BrClF3N4O2S/c14-11-4-2-9-12(19-6-20-22(9)11)21-25(23,24)10-3-1-7(5-8(10)15)13(16,17)18/h1-6H,(H,19,20,21)
InChIKeyFHGMODVNHNSSQR-UHFFFAOYSA-N
MW455.64 g/mol
LogP3.96
Rot. Bonds3

About N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide

N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 166706288) has the molecular formula C13H7BrClF3N4O2S and a molecular weight of 455.64 g/mol. Its IUPAC name is N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
PubChem CID166706288
Molecular FormulaC13H7BrClF3N4O2S
Molecular Weight455.64 g/mol
Exact Mass453.91
IUPAC NameN-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncnn2c(Br)ccc12)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7BrClF3N4O2S/c14-11-4-2-9-12(19-6-20-22(9)11)21-25(23,24)10-3-1-7(5-8(10)15)13(16,17)18/h1-6H,(H,19,20,21)
InChIKeyFHGMODVNHNSSQR-UHFFFAOYSA-N
XLogP3.96
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-3,3,3-trifluoropropane-1-sulfonamide
CID 156822698
N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide
CID 156822765
2-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 139601759
[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methanidylazanium
CID 59280579
2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 22148897
4-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-chlorobenzenesulfonamide
CID 81421854
2-chloro-N-(5-chloro-6-isoquinolin-3-yloxy-3-pyridinyl)-4-(trifluoromethyl)benzenesulfonamide
CID 24852476
2-chloro-N-[[(7R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 129338244
N-(4-amino-1,1-dioxothiolan-3-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 166333822
N-[1-(aminomethyl)cyclopropyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 171678637
4-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 165435692
2-chloro-N-[3-(6-chloro-3,4-dihydroisoquinolin-1-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 22640570

Frequently Asked Questions

What is the IUPAC name of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide (CID 166706288) is N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ncnn2c(Br)ccc12)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FHGMODVNHNSSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3N4O2S/c14-11-4-2-9-12(19-6-20-22(9)11)21-25(23,24)10-3-1-7(5-8(10)15)13(16,17)18/h1-6H,(H,19,20,21).
What are the key properties of N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide?
N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.64 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166706288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).