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

C26H28F2N2O3S — CID 133256896

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
SMILESCc1ccc(C(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c(C)c1
InChIInChI=1S/C26H28F2N2O3S/c1-18-11-13-22(19(2)16-18)26(20-8-5-4-6-9-20)29-25(31)10-7-15-30(34(3,32)33)21-12-14-23(27)24(28)17-21/h4-6,8-9,11-14,16-17,26H,7,10,15H2,1-3H3,(H,29,31)
InChIKeyOYWUNHTZUJJUEZ-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.03
Rot. Bonds9

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

4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide (PubChem CID 133256896) has the molecular formula C26H28F2N2O3S and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
PubChem CID133256896
Molecular FormulaC26H28F2N2O3S
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
SMILESCc1ccc(C(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c(C)c1
InChIInChI=1S/C26H28F2N2O3S/c1-18-11-13-22(19(2)16-18)26(20-8-5-4-6-9-20)29-25(31)10-7-15-30(34(3,32)33)21-12-14-23(27)24(28)17-21/h4-6,8-9,11-14,16-17,26H,7,10,15H2,1-3H3,(H,29,31)
InChIKeyOYWUNHTZUJJUEZ-UHFFFAOYSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide
CID 133201653
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]butanamide
CID 28579235
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)-phenylmethyl]butanamide
CID 43885295
N-benzhydryl-4-(N-methylsulfonylanilino)butanamide
CID 9173073
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]butanamide
CID 133186861

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide (CID 133256896) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide is Cc1ccc(C(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c(C)c1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
The InChIKey is OYWUNHTZUJJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3S/c1-18-11-13-22(19(2)16-18)26(20-8-5-4-6-9-20)29-25(31)10-7-15-30(34(3,32)33)21-12-14-23(27)24(28)17-21/h4-6,8-9,11-14,16-17,26H,7,10,15H2,1-3H3,(H,29,31).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide has a molecular weight of 486.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2,4-dimethylphenyl)-phenylmethyl]butanamide is sourced from PubChem (CID 133256896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).