N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C31H33FN2O4S — CID 126414848

IUPACN-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H33FN2O4S/c1-38-28-10-12-29(13-11-28)39(36,37)34(27-8-4-25(32)5-9-27)19-30(35)33-26-6-2-22(3-7-26)31-23-15-20-14-21(17-23)18-24(31)16-20/h2-13,20-21,23-24,31H,14-19H2,1H3,(H,33,35)
InChIKeyNNLMECYMHFJLSB-UHFFFAOYSA-N
MW548.68 g/mol
LogP6.21
Rot. Bonds8

About N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 126414848) has the molecular formula C31H33FN2O4S and a molecular weight of 548.68 g/mol. Its IUPAC name is N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID126414848
Molecular FormulaC31H33FN2O4S
Molecular Weight548.68 g/mol
Exact Mass548.21
IUPAC NameN-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H33FN2O4S/c1-38-28-10-12-29(13-11-28)39(36,37)34(27-8-4-25(32)5-9-27)19-30(35)33-26-6-2-22(3-7-26)31-23-15-20-14-21(17-23)18-24(31)16-20/h2-13,20-21,23-24,31H,14-19H2,1H3,(H,33,35)
InChIKeyNNLMECYMHFJLSB-UHFFFAOYSA-N
XLogP6.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2279426
N-(4-ethylphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1265878
N-[4-(diethylsulfamoyl)phenyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126348365
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3952309
N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2971884
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519754
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43880636
N-[4-(2-adamantyl)phenyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 126414664
N-(2,4-dimethoxyphenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126385845
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
N-(3-chlorophenyl)-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126387654
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-(4-methoxyphenyl)acetamide
CID 53283291

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 126414848) is N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C3C4CC5CC(C4)CC3C5)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is NNLMECYMHFJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4S/c1-38-28-10-12-29(13-11-28)39(36,37)34(27-8-4-25(32)5-9-27)19-30(35)33-26-6-2-22(3-7-26)31-23-15-20-14-21(17-23)18-24(31)16-20/h2-13,20-21,23-24,31H,14-19H2,1H3,(H,33,35).
What are the key properties of N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 548.68 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-adamantyl)phenyl]-2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 126414848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).