6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide

C15H12BrF3N4O3S — CID 164907896

IUPAC6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Br)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H12BrF3N4O3S/c1-26-14-7(4-11(17)18)5-21-15(22-14)23-27(24,25)10-6-20-13-8(10)2-3-9(16)12(13)19/h2-3,5-6,11,20H,4H2,1H3,(H,21,22,23)
InChIKeyMLKVQABIRIPAPC-UHFFFAOYSA-N
MW465.25 g/mol
LogP3.48
Rot. Bonds6

About 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide

6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 164907896) has the molecular formula C15H12BrF3N4O3S and a molecular weight of 465.25 g/mol. Its IUPAC name is 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
PubChem CID164907896
Molecular FormulaC15H12BrF3N4O3S
Molecular Weight465.25 g/mol
Exact Mass463.98
IUPAC Name6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Br)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H12BrF3N4O3S/c1-26-14-7(4-11(17)18)5-21-15(22-14)23-27(24,25)10-6-20-13-8(10)2-3-9(16)12(13)19/h2-3,5-6,11,20H,4H2,1H3,(H,21,22,23)
InChIKeyMLKVQABIRIPAPC-UHFFFAOYSA-N
XLogP3.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 164908180
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-methylsulfanyl-1H-indole-3-sulfonamide
CID 164907898
6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225650
6-bromo-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
CID 175989453
N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-6,8-dihydro-1H-furo[3,4-g]indole-3-sulfonamide
CID 164908427
N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfonamide
CID 175989421
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-fluoro-7-pyrazin-2-yl-1H-indole-3-sulfonamide
CID 175989434
6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 169225639
N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfonamide
CID 175989472
6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225691
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225712

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (CID 164907896) is 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Br)ccc23)ncc1CC(F)F.
What is the InChIKey of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is MLKVQABIRIPAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N4O3S/c1-26-14-7(4-11(17)18)5-21-15(22-14)23-27(24,25)10-6-20-13-8(10)2-3-9(16)12(13)19/h2-3,5-6,11,20H,4H2,1H3,(H,21,22,23).
What are the key properties of 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 465.25 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).