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

C16H13BrFN5O3S — CID 164907834

IUPAC6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Br)ccc23)ncc1CCC#N
InChIInChI=1S/C16H13BrFN5O3S/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)
InChIKeyYOJUYXVJTWEYNM-UHFFFAOYSA-N
MW454.28 g/mol
LogP3.13
Rot. Bonds6

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

6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (PubChem CID 164907834) has the molecular formula C16H13BrFN5O3S and a molecular weight of 454.28 g/mol. Its IUPAC name is 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
PubChem CID164907834
Molecular FormulaC16H13BrFN5O3S
Molecular Weight454.28 g/mol
Exact Mass452.99
IUPAC Name6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Br)ccc23)ncc1CCC#N
InChIInChI=1S/C16H13BrFN5O3S/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)
InChIKeyYOJUYXVJTWEYNM-UHFFFAOYSA-N
XLogP3.13
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide (CID 164907834) is 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(F)c(Br)ccc23)ncc1CCC#N.
What is the InChIKey of 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
The InChIKey is YOJUYXVJTWEYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN5O3S/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-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide?
6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide has a molecular weight of 454.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).