N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

C26H30F2N2O3S — CID 133187733

IUPACN-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H30F2N2O3S/c1-16(30(34(2,32)33)22-7-8-23(27)24(28)12-22)25(31)29-21-5-3-20(4-6-21)26-13-17-9-18(14-26)11-19(10-17)15-26/h3-8,12,16-19H,9-11,13-15H2,1-2H3,(H,29,31)
InChIKeyQSEQWOHCYDJGEM-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.23
Rot. Bonds6

About N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide

N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 133187733) has the molecular formula C26H30F2N2O3S and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID133187733
Molecular FormulaC26H30F2N2O3S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCC(C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H30F2N2O3S/c1-16(30(34(2,32)33)22-7-8-23(27)24(28)12-22)25(31)29-21-5-3-20(4-6-21)26-13-17-9-18(14-26)11-19(10-17)15-26/h3-8,12,16-19H,9-11,13-15H2,1-2H3,(H,29,31)
InChIKeyQSEQWOHCYDJGEM-UHFFFAOYSA-N
XLogP5.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(1-adamantyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 100542464
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 99131979
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylpropanamide
CID 99131874
(2R)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 99131961
2-(4-chloro-N-methylsulfonylanilino)-N-(3,4-difluorophenyl)propanamide
CID 2968294
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132661875
N-(4-butylphenyl)-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide
CID 132663587
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 99131905
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-prop-2-enoxyphenyl)propanamide
CID 132663564
(2S)-N-(3,4-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]propanamide
CID 42561501
3-[2-(3,4-difluoro-N-methylsulfonylanilino)propanoylamino]benzamide
CID 53288438
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991418

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide (CID 133187733) is N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is CC(C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is QSEQWOHCYDJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O3S/c1-16(30(34(2,32)33)22-7-8-23(27)24(28)12-22)25(31)29-21-5-3-20(4-6-21)26-13-17-9-18(14-26)11-19(10-17)15-26/h3-8,12,16-19H,9-11,13-15H2,1-2H3,(H,29,31).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide?
N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 488.60 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-(3,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 133187733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).