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

C15H12ClF3N4O3S — CID 164908180

IUPAC6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H12ClF3N4O3S/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)
InChIKeyIBKDMFAQWPFOEH-UHFFFAOYSA-N
MW420.80 g/mol
LogP3.37
Rot. Bonds6

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

6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 164908180) has the molecular formula C15H12ClF3N4O3S and a molecular weight of 420.80 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
PubChem CID164908180
Molecular FormulaC15H12ClF3N4O3S
Molecular Weight420.80 g/mol
Exact Mass420.03
IUPAC Name6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H12ClF3N4O3S/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)
InChIKeyIBKDMFAQWPFOEH-UHFFFAOYSA-N
XLogP3.37
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (CID 164908180) is 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-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(Cl)ccc23)ncc1CC(F)F.
What is the InChIKey of 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is IBKDMFAQWPFOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3S/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-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 420.80 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).