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

C27H32N2O7S — CID 56969062

IUPACN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc(OC)c1OC
InChIInChI=1S/C27H32N2O7S/c1-17-8-9-18(2)20(12-17)16-36-23-15-21(10-11-22(23)29(3)37(7,31)32)28-27(30)19-13-24(33-4)26(35-6)25(14-19)34-5/h8-15H,16H2,1-7H3,(H,28,30)
InChIKeyVAXQJXIPQDFFDE-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.56
Rot. Bonds10

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

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 56969062) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID56969062
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC NameN-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc(OC)c1OC
InChIInChI=1S/C27H32N2O7S/c1-17-8-9-18(2)20(12-17)16-36-23-15-21(10-11-22(23)29(3)37(7,31)32)28-27(30)19-13-24(33-4)26(35-6)25(14-19)34-5/h8-15H,16H2,1-7H3,(H,28,30)
InChIKeyVAXQJXIPQDFFDE-UHFFFAOYSA-N
XLogP4.56
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-((2,5-dimethylbenzyl)oxy)-4-(N-methylmethylsulfonamido)phenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 56967399
N-[3-(2,5-Dimethoxybenzyloxy)-4-[methyl(methylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 56961782
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]naphthalene-2-carboxamide
CID 56968836
4-cyano-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56968838
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 56969287
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 56969289
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-2-methoxybenzamide
CID 56969290
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
CID 56969727
4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56969729
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-ethoxybenzamide
CID 56969730
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 56969935
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 56969936

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide (CID 56969062) is N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc(OC)c1OC.
What is the InChIKey of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is VAXQJXIPQDFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-17-8-9-18(2)20(12-17)16-36-23-15-21(10-11-22(23)29(3)37(7,31)32)28-27(30)19-13-24(33-4)26(35-6)25(14-19)34-5/h8-15H,16H2,1-7H3,(H,28,30).
What are the key properties of N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide?
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 528.63 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 56969062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).