N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide

C12H7BrClFN4O2S — CID 156822765

IUPACN-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncnn2c(Br)cc(F)c12)c1ccccc1Cl
InChIInChI=1S/C12H7BrClFN4O2S/c13-10-5-8(15)11-12(16-6-17-19(10)11)18-22(20,21)9-4-2-1-3-7(9)14/h1-6H,(H,16,17,18)
InChIKeyYJRDGNFRKRXOGJ-UHFFFAOYSA-N
MW405.64 g/mol
LogP3.09
Rot. Bonds3

About N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide

N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide (PubChem CID 156822765) has the molecular formula C12H7BrClFN4O2S and a molecular weight of 405.64 g/mol. Its IUPAC name is N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide
PubChem CID156822765
Molecular FormulaC12H7BrClFN4O2S
Molecular Weight405.64 g/mol
Exact Mass403.91
IUPAC NameN-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncnn2c(Br)cc(F)c12)c1ccccc1Cl
InChIInChI=1S/C12H7BrClFN4O2S/c13-10-5-8(15)11-12(16-6-17-19(10)11)18-22(20,21)9-4-2-1-3-7(9)14/h1-6H,(H,16,17,18)
InChIKeyYJRDGNFRKRXOGJ-UHFFFAOYSA-N
XLogP3.09
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-5-fluoro-2-pyridinyl)-2-chlorobenzenesulfonamide
CID 110504689
N-(7-bromopyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 166706288
2-chloro-N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]benzenesulfonamide
CID 156822816
2-chloro-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 5147339
N-(2-bromophenyl)-2-chlorobenzenesulfonamide
CID 4816661
2-chloro-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)benzenesulfonamide
CID 165423435
2-[(2-chlorophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 4738922
2-chloro-N-(3-chloro-6,7-dimethylquinoxalin-2-yl)benzenesulfonamide
CID 86657925
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095
2-bromo-N-(4-chloro-3-fluorophenyl)benzenesulfonamide
CID 47310409
2-chloro-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 110727391
N-(1,3-benzoxazol-6-yl)-2-chlorobenzenesulfonamide
CID 110728981

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide?
The IUPAC name of N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide (CID 156822765) is N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide?
The canonical SMILES for N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide is O=S(=O)(Nc1ncnn2c(Br)cc(F)c12)c1ccccc1Cl.
What is the InChIKey of N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide?
The InChIKey is YJRDGNFRKRXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFN4O2S/c13-10-5-8(15)11-12(16-6-17-19(10)11)18-22(20,21)9-4-2-1-3-7(9)14/h1-6H,(H,16,17,18).
What are the key properties of N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide?
N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide has a molecular weight of 405.64 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 156822765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).