4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide

C20H25N3O4S — CID 21173770

IUPAC4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
SMILESCc1ccc(C)c(N(CCCC(=O)Nc2ccc(C(N)=O)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O4S/c1-14-6-7-15(2)18(13-14)23(28(3,26)27)12-4-5-19(24)22-17-10-8-16(9-11-17)20(21)25/h6-11,13H,4-5,12H2,1-3H3,(H2,21,25)(H,22,24)
InChIKeyWSKWGXBSHXRUSH-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.59
Rot. Bonds8

About 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide

4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide (PubChem CID 21173770) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide.

Molecular Properties

Compound Name4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
PubChem CID21173770
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
SMILESCc1ccc(C)c(N(CCCC(=O)Nc2ccc(C(N)=O)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O4S/c1-14-6-7-15(2)18(13-14)23(28(3,26)27)12-4-5-19(24)22-17-10-8-16(9-11-17)20(21)25/h6-11,13H,4-5,12H2,1-3H3,(H2,21,25)(H,22,24)
InChIKeyWSKWGXBSHXRUSH-UHFFFAOYSA-N
XLogP2.59
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21367184
N-[4-(diethylsulfamoyl)phenyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21368260
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
3-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)propanamide
CID 113142208
N-(4-acetamidophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 113153893
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100578028
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(1-methoxypropan-2-yl)butanamide
CID 21367968
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 994386
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
The IUPAC name of 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide (CID 21173770) is 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide.
What is the SMILES notation for 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
The canonical SMILES for 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide is Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(C(N)=O)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
The InChIKey is WSKWGXBSHXRUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-6-7-15(2)18(13-14)23(28(3,26)27)12-4-5-19(24)22-17-10-8-16(9-11-17)20(21)25/h6-11,13H,4-5,12H2,1-3H3,(H2,21,25)(H,22,24).
What are the key properties of 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide has a molecular weight of 403.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide is sourced from PubChem (CID 21173770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).