N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide

C23H19BrN2O4S2 — CID 155589095

IUPACN-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1c(-c2ccccc2)c(-c2ccccc2)nc2ccc(Br)cc12)S(C)(=O)=O
InChIInChI=1S/C23H19BrN2O4S2/c1-31(27,28)26(32(2,29)30)23-19-15-18(24)13-14-20(19)25-22(17-11-7-4-8-12-17)21(23)16-9-5-3-6-10-16/h3-15H,1-2H3
InChIKeyXLJACAWFIZCWJW-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.06
Rot. Bonds5

About N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide

N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide (PubChem CID 155589095) has the molecular formula C23H19BrN2O4S2 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide
PubChem CID155589095
Molecular FormulaC23H19BrN2O4S2
Molecular Weight531.45 g/mol
Exact Mass530.00
IUPAC NameN-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1c(-c2ccccc2)c(-c2ccccc2)nc2ccc(Br)cc12)S(C)(=O)=O
InChIInChI=1S/C23H19BrN2O4S2/c1-31(27,28)26(32(2,29)30)23-19-15-18(24)13-14-20(19)25-22(17-11-7-4-8-12-17)21(23)16-9-5-3-6-10-16/h3-15H,1-2H3
InChIKeyXLJACAWFIZCWJW-UHFFFAOYSA-N
XLogP5.06
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide (CID 155589095) is N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1c(-c2ccccc2)c(-c2ccccc2)nc2ccc(Br)cc12)S(C)(=O)=O.
What is the InChIKey of N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide?
The InChIKey is XLJACAWFIZCWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4S2/c1-31(27,28)26(32(2,29)30)23-19-15-18(24)13-14-20(19)25-22(17-11-7-4-8-12-17)21(23)16-9-5-3-6-10-16/h3-15H,1-2H3.
What are the key properties of N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide?
N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide has a molecular weight of 531.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-diphenylquinolin-4-yl)-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 155589095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).