N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine

C16H13N5O2S — CID 54673697

IUPACN-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine
SMILESCS(=O)(=O)c1ccc2nccc(Nc3ccc4n[nH]nc4c3)c2c1
InChIInChI=1S/C16H13N5O2S/c1-24(22,23)11-3-5-13-12(9-11)14(6-7-17-13)18-10-2-4-15-16(8-10)20-21-19-15/h2-9H,1H3,(H,17,18)(H,19,20,21)
InChIKeyBADLCNNRJNFTPD-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.65
Rot. Bonds3

About N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine

N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine (PubChem CID 54673697) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine
PubChem CID54673697
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC NameN-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine
SMILESCS(=O)(=O)c1ccc2nccc(Nc3ccc4n[nH]nc4c3)c2c1
InChIInChI=1S/C16H13N5O2S/c1-24(22,23)11-3-5-13-12(9-11)14(6-7-17-13)18-10-2-4-15-16(8-10)20-21-19-15/h2-9H,1H3,(H,17,18)(H,19,20,21)
InChIKeyBADLCNNRJNFTPD-UHFFFAOYSA-N
XLogP2.65
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine?
The IUPAC name of N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine (CID 54673697) is N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine.
What is the SMILES notation for N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine?
The canonical SMILES for N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine is CS(=O)(=O)c1ccc2nccc(Nc3ccc4n[nH]nc4c3)c2c1.
What is the InChIKey of N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine?
The InChIKey is BADLCNNRJNFTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-24(22,23)11-3-5-13-12(9-11)14(6-7-17-13)18-10-2-4-15-16(8-10)20-21-19-15/h2-9H,1H3,(H,17,18)(H,19,20,21).
What are the key properties of N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine?
N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine has a molecular weight of 339.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-yl)-6-methylsulfonylquinolin-4-amine is sourced from PubChem (CID 54673697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).