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

C25H28N2O4S2 — CID 56969728

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-17-6-7-18(2)20(14-17)16-31-24-15-21(10-13-23(24)27(3)33(5,29)30)26-25(28)19-8-11-22(32-4)12-9-19/h6-15H,16H2,1-5H3,(H,26,28)
InChIKeyAKICTUHSCYOLTN-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.25
Rot. Bonds8

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

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide (PubChem CID 56969728) has the molecular formula C25H28N2O4S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide
PubChem CID56969728
Molecular FormulaC25H28N2O4S2
Molecular Weight484.64 g/mol
Exact Mass484.15
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C25H28N2O4S2/c1-17-6-7-18(2)20(14-17)16-31-24-15-21(10-13-23(24)27(3)33(5,29)30)26-25(28)19-8-11-22(32-4)12-9-19/h6-15H,16H2,1-5H3,(H,26,28)
InChIKeyAKICTUHSCYOLTN-UHFFFAOYSA-N
XLogP5.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide (CID 56969728) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1.
What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide?
The InChIKey is AKICTUHSCYOLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S2/c1-17-6-7-18(2)20(14-17)16-31-24-15-21(10-13-23(24)27(3)33(5,29)30)26-25(28)19-8-11-22(32-4)12-9-19/h6-15H,16H2,1-5H3,(H,26,28).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide has a molecular weight of 484.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 56969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).