N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide

C14H17N3O4S — CID 167942229

IUPACN-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C14H17N3O4S/c1-14(2,3)22(20,21)16-13(19)9-17-11-7-5-4-6-10(11)12(18)8-15-17/h4-8H,9H2,1-3H3,(H,16,19)
InChIKeyAGAGRUDHFWYWQN-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.64
Rot. Bonds3

About N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide

N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide (PubChem CID 167942229) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide
PubChem CID167942229
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C14H17N3O4S/c1-14(2,3)22(20,21)16-13(19)9-17-11-7-5-4-6-10(11)12(18)8-15-17/h4-8H,9H2,1-3H3,(H,16,19)
InChIKeyAGAGRUDHFWYWQN-UHFFFAOYSA-N
XLogP0.64
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
N-(4-hydroxy-2,2-dimethylpentyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 111480501
2-(4-oxocinnolin-1-yl)acetate
CID 7131157
N'-[2-(4-tert-butylphenoxy)acetyl]-2-(4-oxocinnolin-1-yl)acetohydrazide
CID 25485810
2-(4-oxocinnolin-1-yl)-N-pyridin-4-ylacetamide
CID 39953740
1-(2-oxopentyl)cinnolin-4-one
CID 62043361
N-(2-iodophenyl)-2-(4-oxocinnolin-1-yl)acetamide
CID 17466374
N-heptan-2-yl-2-(4-oxocinnolin-1-yl)acetamide
CID 78672212
2-(4-oxocinnolin-1-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 55415378
2-(4-oxocinnolin-1-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 55493309
1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one
CID 103072007
2-(2,4-dimethylanilino)-N'-[2-(4-oxocinnolin-1-yl)acetyl]acetohydrazide
CID 9088380

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide?
The IUPAC name of N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide (CID 167942229) is N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide.
What is the SMILES notation for N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide?
The canonical SMILES for N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide is CC(C)(C)S(=O)(=O)NC(=O)Cn1ncc(=O)c2ccccc21.
What is the InChIKey of N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide?
The InChIKey is AGAGRUDHFWYWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-14(2,3)22(20,21)16-13(19)9-17-11-7-5-4-6-10(11)12(18)8-15-17/h4-8H,9H2,1-3H3,(H,16,19).
What are the key properties of N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide?
N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide has a molecular weight of 323.37 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide is sourced from PubChem (CID 167942229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).