4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

C28H32N2O4S — CID 133251974

IUPAC4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESCOc1ccc2c(c1)CCCC2NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H32N2O4S/c1-19-8-9-20(2)27(16-19)30(35(4,32)33)18-21-10-12-22(13-11-21)28(31)29-26-7-5-6-23-17-24(34-3)14-15-25(23)26/h8-17,26H,5-7,18H2,1-4H3,(H,29,31)
InChIKeyGATSXPGWGOIOKE-UHFFFAOYSA-N
MW492.64 g/mol
LogP5.09
Rot. Bonds7

About 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (PubChem CID 133251974) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
PubChem CID133251974
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
SMILESCOc1ccc2c(c1)CCCC2NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C28H32N2O4S/c1-19-8-9-20(2)27(16-19)30(35(4,32)33)18-21-10-12-22(13-11-21)28(31)29-26-7-5-6-23-17-24(34-3)14-15-25(23)26/h8-17,26H,5-7,18H2,1-4H3,(H,29,31)
InChIKeyGATSXPGWGOIOKE-UHFFFAOYSA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99132566
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43895928
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 133230723
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dimethylbenzamide
CID 133200269
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92680447
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 43901658
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53287790
4-ethoxy-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methylbenzamide
CID 133202152
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99132572
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133202125
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 46766625
4-[(3-chloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 99130942

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The IUPAC name of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide (CID 133251974) is 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide.
What is the SMILES notation for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The canonical SMILES for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is COc1ccc2c(c1)CCCC2NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
The InChIKey is GATSXPGWGOIOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-19-8-9-20(2)27(16-19)30(35(4,32)33)18-21-10-12-22(13-11-21)28(31)29-26-7-5-6-23-17-24(34-3)14-15-25(23)26/h8-17,26H,5-7,18H2,1-4H3,(H,29,31).
What are the key properties of 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide?
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide has a molecular weight of 492.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)benzamide is sourced from PubChem (CID 133251974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).