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

C18H17ClF2N4O3S — CID 175471099

IUPAC6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide
SMILESCOc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)c(C4CC4)c32)ncc1CC(F)F
InChIInChI=1S/C18H17ClF2N4O3S/c1-28-17-10(6-14(20)21)7-23-18(24-17)25-8-13(29(22,26)27)11-4-5-12(19)15(16(11)25)9-2-3-9/h4-5,7-9,14H,2-3,6H2,1H3,(H2,22,26,27)
InChIKeyBMNWYFRQIAJDCT-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.41
Rot. Bonds6

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

6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide (PubChem CID 175471099) has the molecular formula C18H17ClF2N4O3S and a molecular weight of 442.88 g/mol. Its IUPAC name is 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide
PubChem CID175471099
Molecular FormulaC18H17ClF2N4O3S
Molecular Weight442.88 g/mol
Exact Mass442.07
IUPAC Name6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide
SMILESCOc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)c(C4CC4)c32)ncc1CC(F)F
InChIInChI=1S/C18H17ClF2N4O3S/c1-28-17-10(6-14(20)21)7-23-18(24-17)25-8-13(29(22,26)27)11-4-5-12(19)15(16(11)25)9-2-3-9/h4-5,7-9,14H,2-3,6H2,1H3,(H2,22,26,27)
InChIKeyBMNWYFRQIAJDCT-UHFFFAOYSA-N
XLogP3.41
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide?
The IUPAC name of 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide (CID 175471099) is 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide?
The canonical SMILES for 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide is COc1nc(-n2cc(S(N)(=O)=O)c3ccc(Cl)c(C4CC4)c32)ncc1CC(F)F.
What is the InChIKey of 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide?
The InChIKey is BMNWYFRQIAJDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O3S/c1-28-17-10(6-14(20)21)7-23-18(24-17)25-8-13(29(22,26)27)11-4-5-12(19)15(16(11)25)9-2-3-9/h4-5,7-9,14H,2-3,6H2,1H3,(H2,22,26,27).
What are the key properties of 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide?
6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide has a molecular weight of 442.88 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-cyclopropyl-1-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]indole-3-sulfonamide is sourced from PubChem (CID 175471099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).