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

C16H13ClFN5O3S — CID 169225650

IUPAC6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)ncc1CCC#N
InChIInChI=1S/C16H13ClFN5O3S/c1-26-15-9(3-2-6-19)7-21-16(22-15)23-27(24,25)12-8-20-14-10(12)4-5-11(17)13(14)18/h4-5,7-8,20H,2-3H2,1H3,(H,21,22,23)
InChIKeyVEFBKOBQGYLPBX-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.02
Rot. Bonds6

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

6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 169225650) has the molecular formula C16H13ClFN5O3S and a molecular weight of 409.83 g/mol. Its IUPAC name is 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
PubChem CID169225650
Molecular FormulaC16H13ClFN5O3S
Molecular Weight409.83 g/mol
Exact Mass409.04
IUPAC Name6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)ncc1CCC#N
InChIInChI=1S/C16H13ClFN5O3S/c1-26-15-9(3-2-6-19)7-21-16(22-15)23-27(24,25)12-8-20-14-10(12)4-5-11(17)13(14)18/h4-5,7-8,20H,2-3H2,1H3,(H,21,22,23)
InChIKeyVEFBKOBQGYLPBX-UHFFFAOYSA-N
XLogP3.02
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (CID 169225650) is 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Cl)ccc23)ncc1CCC#N.
What is the InChIKey of 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is VEFBKOBQGYLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O3S/c1-26-15-9(3-2-6-19)7-21-16(22-15)23-27(24,25)12-8-20-14-10(12)4-5-11(17)13(14)18/h4-5,7-8,20H,2-3H2,1H3,(H,21,22,23).
What are the key properties of 6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 409.83 g/mol, XLogP of 3.02, 6 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-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 169225650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).