4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide

C28H34N2O3S — CID 133201653

IUPAC4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NC(c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O3S/c1-20-13-14-26(23(4)17-20)28(24-10-7-6-8-11-24)29-27(31)12-9-15-30(34(5,32)33)25-18-21(2)16-22(3)19-25/h6-8,10-11,13-14,16-19,28H,9,12,15H2,1-5H3,(H,29,31)
InChIKeyHNFKKBUVZSDUKP-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.37
Rot. Bonds9

About 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide (PubChem CID 133201653) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
PubChem CID133201653
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
SMILESCc1cc(C)cc(N(CCCC(=O)NC(c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIInChI=1S/C28H34N2O3S/c1-20-13-14-26(23(4)17-20)28(24-10-7-6-8-11-24)29-27(31)12-9-15-30(34(5,32)33)25-18-21(2)16-22(3)19-25/h6-8,10-11,13-14,16-19,28H,9,12,15H2,1-5H3,(H,29,31)
InChIKeyHNFKKBUVZSDUKP-UHFFFAOYSA-N
XLogP5.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133256896
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methylphenyl)propyl]butanamide
CID 100500255
4-(2-methoxy-N-methylsulfonylanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]butanamide
CID 125052831
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
CID 43885295
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 100608134
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 125052952
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide (CID 133201653) is 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide is Cc1cc(C)cc(N(CCCC(=O)NC(c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)c1.
What is the InChIKey of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
The InChIKey is HNFKKBUVZSDUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-20-13-14-26(23(4)17-20)28(24-10-7-6-8-11-24)29-27(31)12-9-15-30(34(5,32)33)25-18-21(2)16-22(3)19-25/h6-8,10-11,13-14,16-19,28H,9,12,15H2,1-5H3,(H,29,31).
What are the key properties of 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide has a molecular weight of 478.66 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide is sourced from PubChem (CID 133201653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).