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

C26H30N2O5S — CID 56969730

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C26H30N2O5S/c1-6-32-23-12-9-20(10-13-23)26(29)27-22-11-14-24(28(4)34(5,30)31)25(16-22)33-17-21-15-18(2)7-8-19(21)3/h7-16H,6,17H2,1-5H3,(H,27,29)
InChIKeyVHJNMMZNPUPUEP-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.93
Rot. Bonds9

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

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide (PubChem CID 56969730) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide
PubChem CID56969730
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1
InChIInChI=1S/C26H30N2O5S/c1-6-32-23-12-9-20(10-13-23)26(29)27-22-11-14-24(28(4)34(5,30)31)25(16-22)33-17-21-15-18(2)7-8-19(21)3/h7-16H,6,17H2,1-5H3,(H,27,29)
InChIKeyVHJNMMZNPUPUEP-UHFFFAOYSA-N
XLogP4.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.93
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-ethoxybenzamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide (CID 56969730) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide is CCOc1ccc(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-ethoxybenzamide?
The InChIKey is VHJNMMZNPUPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-6-32-23-12-9-20(10-13-23)26(29)27-22-11-14-24(28(4)34(5,30)31)25(16-22)33-17-21-15-18(2)7-8-19(21)3/h7-16H,6,17H2,1-5H3,(H,27,29).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide has a molecular weight of 482.60 g/mol, XLogP of 4.93, 9 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-ethoxybenzamide is sourced from PubChem (CID 56969730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).