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

C17H17ClF2N4O5S2 — CID 164907923

IUPAC6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(S(C)=O)c(Cl)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C17H17ClF2N4O5S2/c1-28-15-9(6-12(19)20)16(29-2)23-17(22-15)24-31(26,27)11-7-21-13-8(11)4-5-10(18)14(13)30(3)25/h4-5,7,12,21H,6H2,1-3H3,(H,22,23,24)
InChIKeyJLPGAVNWKJRKLW-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.97
Rot. Bonds8

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

6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide (PubChem CID 164907923) has the molecular formula C17H17ClF2N4O5S2 and a molecular weight of 494.93 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide
PubChem CID164907923
Molecular FormulaC17H17ClF2N4O5S2
Molecular Weight494.93 g/mol
Exact Mass494.03
IUPAC Name6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(S(C)=O)c(Cl)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C17H17ClF2N4O5S2/c1-28-15-9(6-12(19)20)16(29-2)23-17(22-15)24-31(26,27)11-7-21-13-8(11)4-5-10(18)14(13)30(3)25/h4-5,7,12,21H,6H2,1-3H3,(H,22,23,24)
InChIKeyJLPGAVNWKJRKLW-UHFFFAOYSA-N
XLogP2.97
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide (CID 164907923) is 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(S(C)=O)c(Cl)ccc23)nc(OC)c1CC(F)F.
What is the InChIKey of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide?
The InChIKey is JLPGAVNWKJRKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O5S2/c1-28-15-9(6-12(19)20)16(29-2)23-17(22-15)24-31(26,27)11-7-21-13-8(11)4-5-10(18)14(13)30(3)25/h4-5,7,12,21H,6H2,1-3H3,(H,22,23,24).
What are the key properties of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide?
6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide has a molecular weight of 494.93 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-methylsulfinyl-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).