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

C26H30N2O6S — CID 56969287

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1OC
InChIInChI=1S/C26H30N2O6S/c1-17-7-8-18(2)20(13-17)16-34-24-15-21(10-11-22(24)28(3)35(6,30)31)27-26(29)19-9-12-23(32-4)25(14-19)33-5/h7-15H,16H2,1-6H3,(H,27,29)
InChIKeyACPJZBYMEQNOTB-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.55
Rot. Bonds9

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

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide (PubChem CID 56969287) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide
PubChem CID56969287
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1OC
InChIInChI=1S/C26H30N2O6S/c1-17-7-8-18(2)20(13-17)16-34-24-15-21(10-11-22(24)28(3)35(6,30)31)27-26(29)19-9-12-23(32-4)25(14-19)33-5/h7-15H,16H2,1-6H3,(H,27,29)
InChIKeyACPJZBYMEQNOTB-UHFFFAOYSA-N
XLogP4.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide (CID 56969287) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1OC.
What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide?
The InChIKey is ACPJZBYMEQNOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-17-7-8-18(2)20(13-17)16-34-24-15-21(10-11-22(24)28(3)35(6,30)31)27-26(29)19-9-12-23(32-4)25(14-19)33-5/h7-15H,16H2,1-6H3,(H,27,29).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide has a molecular weight of 498.60 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 56969287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).