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

C15H12Cl2F2N4O3S — CID 164907913

IUPAC6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(Cl)c(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H12Cl2F2N4O3S/c1-26-14-7(4-11(18)19)5-21-15(22-14)23-27(24,25)10-6-20-13-8(10)2-3-9(16)12(13)17/h2-3,5-6,11,20H,4H2,1H3,(H,21,22,23)
InChIKeyLSHSUPXCGANOLM-UHFFFAOYSA-N
MW437.26 g/mol
LogP3.88
Rot. Bonds6

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

6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907913) has the molecular formula C15H12Cl2F2N4O3S and a molecular weight of 437.26 g/mol. Its IUPAC name is 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907913
Molecular FormulaC15H12Cl2F2N4O3S
Molecular Weight437.26 g/mol
Exact Mass436.00
IUPAC Name6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(Cl)c(Cl)ccc23)ncc1CC(F)F
InChIInChI=1S/C15H12Cl2F2N4O3S/c1-26-14-7(4-11(18)19)5-21-15(22-14)23-27(24,25)10-6-20-13-8(10)2-3-9(16)12(13)17/h2-3,5-6,11,20H,4H2,1H3,(H,21,22,23)
InChIKeyLSHSUPXCGANOLM-UHFFFAOYSA-N
XLogP3.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907913) is 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(Cl)c(Cl)ccc23)ncc1CC(F)F.
What is the InChIKey of 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is LSHSUPXCGANOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F2N4O3S/c1-26-14-7(4-11(18)19)5-21-15(22-14)23-27(24,25)10-6-20-13-8(10)2-3-9(16)12(13)17/h2-3,5-6,11,20H,4H2,1H3,(H,21,22,23).
What are the key properties of 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 437.26 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).