N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide

C21H28N2O4S — CID 132662390

IUPACN-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide
SMILESCCOc1ccc(N(C(CC)C(=O)N(C)Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-20(21(24)22(3)16-17-10-8-7-9-11-17)23(28(4,25)26)18-12-14-19(15-13-18)27-6-2/h7-15,20H,5-6,16H2,1-4H3
InChIKeyZETDHFHURLAHDJ-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.29
Rot. Bonds9

About N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide

N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide (PubChem CID 132662390) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide.

Molecular Properties

Compound NameN-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide
PubChem CID132662390
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide
SMILESCCOc1ccc(N(C(CC)C(=O)N(C)Cc2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S/c1-5-20(21(24)22(3)16-17-10-8-7-9-11-17)23(28(4,25)26)18-12-14-19(15-13-18)27-6-2/h7-15,20H,5-6,16H2,1-4H3
InChIKeyZETDHFHURLAHDJ-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 132666260
N-benzyl-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-methylbutanamide
CID 132663427
N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 1102427
(2S)-N-benzyl-N-methyl-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 1322663
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 132671703
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylpropanamide
CID 43907861
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
N-[(4-ethoxyphenyl)methyl]-2-ethyl-N-methylbutanamide
CID 78780749
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132662747
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676225
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)propanamide
CID 125064613

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The IUPAC name of N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide (CID 132662390) is N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide.
What is the SMILES notation for N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The canonical SMILES for N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide is CCOc1ccc(N(C(CC)C(=O)N(C)Cc2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The InChIKey is ZETDHFHURLAHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-20(21(24)22(3)16-17-10-8-7-9-11-17)23(28(4,25)26)18-12-14-19(15-13-18)27-6-2/h7-15,20H,5-6,16H2,1-4H3.
What are the key properties of N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide?
N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide has a molecular weight of 404.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide is sourced from PubChem (CID 132662390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).