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

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

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Related Compounds

6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225712
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 164908180
6-chloro-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-methylsulfanyl-1H-indole-3-sulfonamide
CID 164907898
6-chloro-N-(5-chloro-3-fluoro-6-methoxy-2-pyridinyl)-7-methoxy-1H-indole-3-sulfonamide;6-chloro-N-[5-(cyanomethyl)-3-fluoro-6-methoxy-2-pyridinyl]-7-fluoro-1H-indole-3-sulfonamide
CID 159754994
6-bromo-N-[5-(2,2-difluoroethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 164907896
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225680
6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide
CID 175981657
N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225632
6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907891
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
6-chloro-N-(3,5-difluoro-6-methoxy-2-pyridinyl)-7-(trifluoromethyl)-1H-indole-3-sulfonamide
CID 135201511
6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide
CID 175981651

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).