4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide

C28H34FN3O4S — CID 43904544

IUPAC4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C28H34FN3O4S/c1-20(2)18-26(22-14-16-24(36-5)17-15-22)30-28(33)23-12-10-21(11-13-23)19-32(37(34,35)31(3)4)27-9-7-6-8-25(27)29/h6-17,20,26H,18-19H2,1-5H3,(H,30,33)
InChIKeyWEYWCVYNAHXEPV-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.16
Rot. Bonds11

About 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide

4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide (PubChem CID 43904544) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide.

Molecular Properties

Compound Name4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
PubChem CID43904544
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC Name4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
SMILESCOc1ccc(C(CC(C)C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C28H34FN3O4S/c1-20(2)18-26(22-14-16-24(36-5)17-15-22)30-28(33)23-12-10-21(11-13-23)19-32(37(34,35)31(3)4)27-9-7-6-8-25(27)29/h6-17,20,26H,18-19H2,1-5H3,(H,30,33)
InChIKeyWEYWCVYNAHXEPV-UHFFFAOYSA-N
XLogP5.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92675281
4-[dimethylsulfamoyl(methyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 92673224
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 53283141
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46764222
2-[N-(dimethylsulfamoyl)anilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 99949630
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-(2-ethylsulfanylphenyl)benzamide
CID 28569994
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53283286
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 99644735
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzamide
CID 28631733
N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 43907434
4-iodo-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 43875821

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The IUPAC name of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide (CID 43904544) is 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide.
What is the SMILES notation for 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The canonical SMILES for 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide is COc1ccc(C(CC(C)C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
The InChIKey is WEYWCVYNAHXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-20(2)18-26(22-14-16-24(36-5)17-15-22)30-28(33)23-12-10-21(11-13-23)19-32(37(34,35)31(3)4)27-9-7-6-8-25(27)29/h6-17,20,26H,18-19H2,1-5H3,(H,30,33).
What are the key properties of 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide?
4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide has a molecular weight of 527.66 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(dimethylsulfamoyl)-2-fluoroanilino]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide is sourced from PubChem (CID 43904544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).