N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine

C13H17N3OS — CID 113493566

IUPACN-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine
SMILESCC(CCS(C)=O)Nc1cnnc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-10(7-8-18(2)17)15-13-9-14-16-12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyRSJLMMJZEAWTNZ-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.20
Rot. Bonds5

About N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine

N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine (PubChem CID 113493566) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine
PubChem CID113493566
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine
SMILESCC(CCS(C)=O)Nc1cnnc2ccccc12
InChIInChI=1S/C13H17N3OS/c1-10(7-8-18(2)17)15-13-9-14-16-12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyRSJLMMJZEAWTNZ-UHFFFAOYSA-N
XLogP2.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine?
The IUPAC name of N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine (CID 113493566) is N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine.
What is the SMILES notation for N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine?
The canonical SMILES for N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine is CC(CCS(C)=O)Nc1cnnc2ccccc12.
What is the InChIKey of N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine?
The InChIKey is RSJLMMJZEAWTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(7-8-18(2)17)15-13-9-14-16-12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine?
N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine has a molecular weight of 263.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfinylbutan-2-yl)cinnolin-4-amine is sourced from PubChem (CID 113493566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).