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

C16H13ClF4N4O4S — CID 175471111

IUPAC6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide
SMILESCOc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)c(OC(F)F)c32)ncc1CC(F)F
InChIInChI=1S/C16H13ClF4N4O4S/c1-28-14-7(4-11(18)19)5-23-16(24-14)25-6-10(30(22,26)27)8-2-3-9(17)13(12(8)25)29-15(20)21/h2-3,5-6,11,15H,4H2,1H3,(H2,22,26,27)
InChIKeyDSTYKSCSWGMVMO-UHFFFAOYSA-N
MW468.82 g/mol
LogP3.14
Rot. Bonds7

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

6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide (PubChem CID 175471111) has the molecular formula C16H13ClF4N4O4S and a molecular weight of 468.82 g/mol. Its IUPAC name is 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide
PubChem CID175471111
Molecular FormulaC16H13ClF4N4O4S
Molecular Weight468.82 g/mol
Exact Mass468.03
IUPAC Name6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide
SMILESCOc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)c(OC(F)F)c32)ncc1CC(F)F
InChIInChI=1S/C16H13ClF4N4O4S/c1-28-14-7(4-11(18)19)5-23-16(24-14)25-6-10(30(22,26)27)8-2-3-9(17)13(12(8)25)29-15(20)21/h2-3,5-6,11,15H,4H2,1H3,(H2,22,26,27)
InChIKeyDSTYKSCSWGMVMO-UHFFFAOYSA-N
XLogP3.14
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide?
The IUPAC name of 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide (CID 175471111) is 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide?
The canonical SMILES for 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide is COc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)c(OC(F)F)c32)ncc1CC(F)F.
What is the InChIKey of 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide?
The InChIKey is DSTYKSCSWGMVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O4S/c1-28-14-7(4-11(18)19)5-23-16(24-14)25-6-10(30(22,26)27)8-2-3-9(17)13(12(8)25)29-15(20)21/h2-3,5-6,11,15H,4H2,1H3,(H2,22,26,27).
What are the key properties of 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide?
6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide has a molecular weight of 468.82 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-(difluoromethoxy)indole-3-sulfonamide is sourced from PubChem (CID 175471111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).