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

C17H16BrN5O4S — CID 164907891

IUPAC6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1CCC#N
InChIInChI=1S/C17H16BrN5O4S/c1-26-15-12(4-3-7-19)16(27-2)22-17(21-15)23-28(24,25)14-9-20-13-8-10(18)5-6-11(13)14/h5-6,8-9,20H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyOVEMEJZFGNRPRJ-UHFFFAOYSA-N
MW466.32 g/mol
LogP2.99
Rot. Bonds7

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

6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907891) has the molecular formula C17H16BrN5O4S and a molecular weight of 466.32 g/mol. Its IUPAC name is 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907891
Molecular FormulaC17H16BrN5O4S
Molecular Weight466.32 g/mol
Exact Mass465.01
IUPAC Name6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1CCC#N
InChIInChI=1S/C17H16BrN5O4S/c1-26-15-12(4-3-7-19)16(27-2)22-17(21-15)23-28(24,25)14-9-20-13-8-10(18)5-6-11(13)14/h5-6,8-9,20H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyOVEMEJZFGNRPRJ-UHFFFAOYSA-N
XLogP2.99
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225680
6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907955
N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225632
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225712
N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
CID 164908387
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
6-chloro-N-(4-ethyl-6-methoxy-5-methylpyrimidin-2-yl)-1H-indole-3-sulfonamide
CID 164907841
6-chloro-N-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907990
6-bromo-N-[3,6-difluoro-5-(3-methoxypropyl)-2-pyridinyl]-1H-indole-3-sulfonamide
CID 135187147
6-chloro-N-[5-(difluoromethoxymethyl)-4-fluoro-6-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 170682438
6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225650
N-(5-methoxy-1,2,4-thiadiazol-3-yl)-6-methyl-1H-indole-3-sulfonamide
CID 176711047

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907891) is 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Br)ccc23)nc(OC)c1CCC#N.
What is the InChIKey of 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is OVEMEJZFGNRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O4S/c1-26-15-12(4-3-7-19)16(27-2)22-17(21-15)23-28(24,25)14-9-20-13-8-10(18)5-6-11(13)14/h5-6,8-9,20H,3-4H2,1-2H3,(H,21,22,23).
What are the key properties of 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 466.32 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).