2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide

C16H16BrN5O4S — CID 171395569

IUPAC2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
SMILESCN(CC(=O)Nc1ccn(C)c(=O)c1)S(=O)(=O)c1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C16H16BrN5O4S/c1-21-4-3-12(7-15(21)24)19-14(23)9-22(2)27(25,26)13-6-11(17)5-10-8-18-20-16(10)13/h3-8H,9H2,1-2H3,(H,18,20)(H,19,23)
InChIKeyDDWOCDYTDADERM-UHFFFAOYSA-N
MW454.31 g/mol
LogP1.28
Rot. Bonds5

About 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide

2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide (PubChem CID 171395569) has the molecular formula C16H16BrN5O4S and a molecular weight of 454.31 g/mol. Its IUPAC name is 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
PubChem CID171395569
Molecular FormulaC16H16BrN5O4S
Molecular Weight454.31 g/mol
Exact Mass453.01
IUPAC Name2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide
SMILESCN(CC(=O)Nc1ccn(C)c(=O)c1)S(=O)(=O)c1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C16H16BrN5O4S/c1-21-4-3-12(7-15(21)24)19-14(23)9-22(2)27(25,26)13-6-11(17)5-10-8-18-20-16(10)13/h3-8H,9H2,1-2H3,(H,18,20)(H,19,23)
InChIKeyDDWOCDYTDADERM-UHFFFAOYSA-N
XLogP1.28
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide?
The IUPAC name of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide (CID 171395569) is 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide?
The canonical SMILES for 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide is CN(CC(=O)Nc1ccn(C)c(=O)c1)S(=O)(=O)c1cc(Br)cc2cn[nH]c12.
What is the InChIKey of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide?
The InChIKey is DDWOCDYTDADERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O4S/c1-21-4-3-12(7-15(21)24)19-14(23)9-22(2)27(25,26)13-6-11(17)5-10-8-18-20-16(10)13/h3-8H,9H2,1-2H3,(H,18,20)(H,19,23).
What are the key properties of 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide?
2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide has a molecular weight of 454.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methylamino]-N-(1-methyl-2-oxo-4-pyridinyl)acetamide is sourced from PubChem (CID 171395569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).