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

C26H31N3O4S — CID 56969729

IUPAC4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C26H31N3O4S/c1-18-7-8-19(2)21(15-18)17-33-25-16-22(11-14-24(25)29(5)34(6,31)32)27-26(30)20-9-12-23(13-10-20)28(3)4/h7-16H,17H2,1-6H3,(H,27,30)
InChIKeyRLCIGFKNLSUENX-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.60
Rot. Bonds8

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

4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide (PubChem CID 56969729) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
PubChem CID56969729
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
SMILESCc1ccc(C)c(COc2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2N(C)S(C)(=O)=O)c1
InChIInChI=1S/C26H31N3O4S/c1-18-7-8-19(2)21(15-18)17-33-25-16-22(11-14-24(25)29(5)34(6,31)32)27-26(30)20-9-12-23(13-10-20)28(3)4/h7-16H,17H2,1-6H3,(H,27,30)
InChIKeyRLCIGFKNLSUENX-UHFFFAOYSA-N
XLogP4.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide (CID 56969729) is 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide is Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2N(C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
The InChIKey is RLCIGFKNLSUENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-18-7-8-19(2)21(15-18)17-33-25-16-22(11-14-24(25)29(5)34(6,31)32)27-26(30)20-9-12-23(13-10-20)28(3)4/h7-16H,17H2,1-6H3,(H,27,30).
What are the key properties of 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide?
4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide has a molecular weight of 481.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide is sourced from PubChem (CID 56969729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).