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

C17H15ClFN5O4S — CID 169225712

IUPAC6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)nc(OC)c1CCC#N
InChIInChI=1S/C17H15ClFN5O4S/c1-27-15-10(4-3-7-20)16(28-2)23-17(22-15)24-29(25,26)12-8-21-14-9(12)5-6-11(18)13(14)19/h5-6,8,21H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyGEMAPCCQLDIQHK-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.02
Rot. Bonds7

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

6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 169225712) has the molecular formula C17H15ClFN5O4S and a molecular weight of 439.86 g/mol. Its IUPAC name is 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
PubChem CID169225712
Molecular FormulaC17H15ClFN5O4S
Molecular Weight439.86 g/mol
Exact Mass439.05
IUPAC Name6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)nc(OC)c1CCC#N
InChIInChI=1S/C17H15ClFN5O4S/c1-27-15-10(4-3-7-20)16(28-2)23-17(22-15)24-29(25,26)12-8-21-14-9(12)5-6-11(18)13(14)19/h5-6,8,21H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyGEMAPCCQLDIQHK-UHFFFAOYSA-N
XLogP3.02
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (CID 169225712) is 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)nc(OC)c1CCC#N.
What is the InChIKey of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is GEMAPCCQLDIQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O4S/c1-27-15-10(4-3-7-20)16(28-2)23-17(22-15)24-29(25,26)12-8-21-14-9(12)5-6-11(18)13(14)19/h5-6,8,21H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 439.86 g/mol, XLogP of 3.02, 7 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-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).