4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide

C24H25BrN2O4S — CID 56968840

IUPAC4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc(Br)cc3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H25BrN2O4S/c1-16-5-6-17(2)19(13-16)15-31-23-14-21(11-12-22(23)27(3)32(4,29)30)26-24(28)18-7-9-20(25)10-8-18/h5-14H,15H2,1-4H3,(H,26,28)
InChIKeyNALXSVPIQQJZBQ-UHFFFAOYSA-N
MW517.45 g/mol
LogP5.29
Rot. Bonds7

About 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide

4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide (PubChem CID 56968840) has the molecular formula C24H25BrN2O4S and a molecular weight of 517.45 g/mol. Its IUPAC name is 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
PubChem CID56968840
Molecular FormulaC24H25BrN2O4S
Molecular Weight517.45 g/mol
Exact Mass516.07
IUPAC Name4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc(Br)cc3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C24H25BrN2O4S/c1-16-5-6-17(2)19(13-16)15-31-23-14-21(11-12-22(23)27(3)32(4,29)30)26-24(28)18-7-9-20(25)10-8-18/h5-14H,15H2,1-4H3,(H,26,28)
InChIKeyNALXSVPIQQJZBQ-UHFFFAOYSA-N
XLogP5.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide (CID 56968840) is 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide is Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(Br)cc3)ccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The InChIKey is NALXSVPIQQJZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O4S/c1-16-5-6-17(2)19(13-16)15-31-23-14-21(11-12-22(23)27(3)32(4,29)30)26-24(28)18-7-9-20(25)10-8-18/h5-14H,15H2,1-4H3,(H,26,28).
What are the key properties of 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide has a molecular weight of 517.45 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide is sourced from PubChem (CID 56968840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).