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

C16H16ClFN4O4S — CID 164907852

IUPAC6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCF
InChIInChI=1S/C16H16ClFN4O4S/c1-25-14-11(5-6-18)15(26-2)21-16(20-14)22-27(23,24)13-8-19-12-7-9(17)3-4-10(12)13/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,21,22)
InChIKeyUNQMKPPPVMTDET-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.94
Rot. Bonds7

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

6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907852) has the molecular formula C16H16ClFN4O4S and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907852
Molecular FormulaC16H16ClFN4O4S
Molecular Weight414.85 g/mol
Exact Mass414.06
IUPAC Name6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCF
InChIInChI=1S/C16H16ClFN4O4S/c1-25-14-11(5-6-18)15(26-2)21-16(20-14)22-27(23,24)13-8-19-12-7-9(17)3-4-10(12)13/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,21,22)
InChIKeyUNQMKPPPVMTDET-UHFFFAOYSA-N
XLogP2.94
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

US20240025883, Example 125
CID 164907829
US20240025883, Example 140
CID 164907859
US20240025883, Example 64
CID 164907860
US20240025883, Example 234
CID 164907898
US20240025883, Example 42
CID 164907904
US20240025883, Example 210
CID 164907913
US20240025883, Example 279
CID 164907923
US20240025883, Example 86
CID 164907926
US20240025883, Example 275
CID 164907927
US20240025883, Example 232
CID 164907941
US20240025883, Example 262
CID 164907946
US20240025883, Example 63
CID 164907951

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907852) is 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCF.
What is the InChIKey of 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is UNQMKPPPVMTDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O4S/c1-25-14-11(5-6-18)15(26-2)21-16(20-14)22-27(23,24)13-8-19-12-7-9(17)3-4-10(12)13/h3-4,7-8,19H,5-6H2,1-2H3,(H,20,21,22).
What are the key properties of 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 414.85 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).