3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide

C20H25N3O4S — CID 53280869

IUPAC3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
SMILESCc1ccc(N(CCCC(=O)Nc2cccc(C(N)=O)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-9-10-18(12-15(14)2)23(28(3,26)27)11-5-8-19(24)22-17-7-4-6-16(13-17)20(21)25/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H2,21,25)(H,22,24)
InChIKeyPZDXPXVNZSABFG-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.59
Rot. Bonds8

About 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide

3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide (PubChem CID 53280869) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide.

Molecular Properties

Compound Name3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
PubChem CID53280869
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
SMILESCc1ccc(N(CCCC(=O)Nc2cccc(C(N)=O)c2)S(C)(=O)=O)cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-9-10-18(12-15(14)2)23(28(3,26)27)11-5-8-19(24)22-17-7-4-6-16(13-17)20(21)25/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H2,21,25)(H,22,24)
InChIKeyPZDXPXVNZSABFG-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

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
3-(3-acetyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113145353
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
CID 53280923
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylphenyl)acetamide
CID 51343143
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
The IUPAC name of 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide (CID 53280869) is 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide.
What is the SMILES notation for 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
The canonical SMILES for 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide is Cc1ccc(N(CCCC(=O)Nc2cccc(C(N)=O)c2)S(C)(=O)=O)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
The InChIKey is PZDXPXVNZSABFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-9-10-18(12-15(14)2)23(28(3,26)27)11-5-8-19(24)22-17-7-4-6-16(13-17)20(21)25/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3,(H2,21,25)(H,22,24).
What are the key properties of 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide?
3-[4-(3,4-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 3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide is sourced from PubChem (CID 53280869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).