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

C15H13ClF2N4O4S — CID 164907904

IUPAC6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1OC(C)(F)F
InChIInChI=1S/C15H13ClF2N4O4S/c1-15(17,18)26-11-6-20-14(21-13(11)25-2)22-27(23,24)12-7-19-10-5-8(16)3-4-9(10)12/h3-7,19H,1-2H3,(H,20,21,22)
InChIKeyHTOQEDHDCRQXBR-UHFFFAOYSA-N
MW418.81 g/mol
LogP3.41
Rot. Bonds6

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

6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907904) has the molecular formula C15H13ClF2N4O4S and a molecular weight of 418.81 g/mol. Its IUPAC name is 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907904
Molecular FormulaC15H13ClF2N4O4S
Molecular Weight418.81 g/mol
Exact Mass418.03
IUPAC Name6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1OC(C)(F)F
InChIInChI=1S/C15H13ClF2N4O4S/c1-15(17,18)26-11-6-20-14(21-13(11)25-2)22-27(23,24)12-7-19-10-5-8(16)3-4-9(10)12/h3-7,19H,1-2H3,(H,20,21,22)
InChIKeyHTOQEDHDCRQXBR-UHFFFAOYSA-N
XLogP3.41
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907904) is 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1OC(C)(F)F.
What is the InChIKey of 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is HTOQEDHDCRQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4O4S/c1-15(17,18)26-11-6-20-14(21-13(11)25-2)22-27(23,24)12-7-19-10-5-8(16)3-4-9(10)12/h3-7,19H,1-2H3,(H,20,21,22).
What are the key properties of 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 418.81 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(1,1-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).