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

C21H28N2O3S — CID 9173735

IUPAC4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S/c1-16(2)18-10-12-19(13-11-18)22-21(24)9-6-14-23(27(4,25)26)20-8-5-7-17(3)15-20/h5,7-8,10-13,15-16H,6,9,14H2,1-4H3,(H,22,24)
InChIKeyVPWLEDWFHLMHSV-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.30
Rot. Bonds8

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

4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 9173735) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
PubChem CID9173735
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
SMILESCc1cccc(N(CCCC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O3S/c1-16(2)18-10-12-19(13-11-18)22-21(24)9-6-14-23(27(4,25)26)20-8-5-7-17(3)15-20/h5,7-8,10-13,15-16H,6,9,14H2,1-4H3,(H,22,24)
InChIKeyVPWLEDWFHLMHSV-UHFFFAOYSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
3-(3-methyl-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113141799
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(3-methyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100506301
4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-propan-2-ylphenyl)butanamide
CID 53282333
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 6498959
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(3-chloro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 53285167
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 51343111
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide (CID 9173735) is 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide is Cc1cccc(N(CCCC(=O)Nc2ccc(C(C)C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide?
The InChIKey is VPWLEDWFHLMHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16(2)18-10-12-19(13-11-18)22-21(24)9-6-14-23(27(4,25)26)20-8-5-7-17(3)15-20/h5,7-8,10-13,15-16H,6,9,14H2,1-4H3,(H,22,24).
What are the key properties of 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide?
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 388.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 9173735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).