2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide

C16H16BrNO6S2 — CID 58119521

IUPAC2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCOc1c(Br)ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c1C
InChIInChI=1S/C16H16BrNO6S2/c1-10-11(7-8-12(17)16(10)24-2)13(19)9-25(20,21)14-5-3-4-6-15(14)26(18,22)23/h3-8H,9H2,1-2H3,(H2,18,22,23)
InChIKeyQRIKCZDVPVSVQR-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.07
Rot. Bonds6

About 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119521) has the molecular formula C16H16BrNO6S2 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119521
Molecular FormulaC16H16BrNO6S2
Molecular Weight462.34 g/mol
Exact Mass460.96
IUPAC Name2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCOc1c(Br)ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c1C
InChIInChI=1S/C16H16BrNO6S2/c1-10-11(7-8-12(17)16(10)24-2)13(19)9-25(20,21)14-5-3-4-6-15(14)26(18,22)23/h3-8H,9H2,1-2H3,(H2,18,22,23)
InChIKeyQRIKCZDVPVSVQR-UHFFFAOYSA-N
XLogP2.07
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119521) is 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide is COc1c(Br)ccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c1C.
What is the InChIKey of 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is QRIKCZDVPVSVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6S2/c1-10-11(7-8-12(17)16(10)24-2)13(19)9-25(20,21)14-5-3-4-6-15(14)26(18,22)23/h3-8H,9H2,1-2H3,(H2,18,22,23).
What are the key properties of 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 462.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-methoxy-2-methylphenyl)-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).