4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide

C21H28N2O4S — CID 9180922

IUPAC4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2cccc(OC(C)C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S/c1-16(2)27-20-11-6-9-18(15-20)22-21(24)12-7-13-23(28(4,25)26)19-10-5-8-17(3)14-19/h5-6,8-11,14-16H,7,12-13H2,1-4H3,(H,22,24)
InChIKeyKWOFEODJEMPYIW-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.97
Rot. Bonds9

About 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide

4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide (PubChem CID 9180922) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide.

Molecular Properties

Compound Name4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
PubChem CID9180922
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2cccc(OC(C)C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S/c1-16(2)27-20-11-6-9-18(15-20)22-21(24)12-7-13-23(28(4,25)26)19-10-5-8-17(3)14-19/h5-6,8-11,14-16H,7,12-13H2,1-4H3,(H,22,24)
InChIKeyKWOFEODJEMPYIW-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 100502751
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
4-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53285147
3-(3-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113141799
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781
2-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132662341
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
N-[2-(3-methylphenoxy)ethyl]-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 100501876
4-(3-chloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 53285167

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide?
The IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide (CID 9180922) is 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide.
What is the SMILES notation for 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide?
The canonical SMILES for 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide is Cc1cccc(N(CCCC(=O)Nc2cccc(OC(C)C)c2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide?
The InChIKey is KWOFEODJEMPYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-16(2)27-20-11-6-9-18(15-20)22-21(24)12-7-13-23(28(4,25)26)19-10-5-8-17(3)14-19/h5-6,8-11,14-16H,7,12-13H2,1-4H3,(H,22,24).
What are the key properties of 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide?
4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide has a molecular weight of 404.53 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide is sourced from PubChem (CID 9180922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).