N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C22H25FN2O3S — CID 98221561

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-15-2-10-20(11-3-15)29(27,28)25(19-8-6-18(23)7-9-19)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)/t16-,17-,21-/m0/s1
InChIKeyIMYOYOFRKHFZIY-FIKGOQFSSA-N
MW416.52 g/mol
LogP3.63
Rot. Bonds6

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 98221561) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID98221561
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25FN2O3S/c1-15-2-10-20(11-3-15)29(27,28)25(19-8-6-18(23)7-9-19)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)/t16-,17-,21-/m0/s1
InChIKeyIMYOYOFRKHFZIY-FIKGOQFSSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 2279197
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50898162
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2968026
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 6547577
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 98215417
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 124833793
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 6554150
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 5178927
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 124834503
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98137914
N-(2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2897537
N-cyclopentyl-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1102315

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 98221561) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is IMYOYOFRKHFZIY-FIKGOQFSSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-15-2-10-20(11-3-15)29(27,28)25(19-8-6-18(23)7-9-19)14-22(26)24-21-13-16-4-5-17(21)12-16/h2-3,6-11,16-17,21H,4-5,12-14H2,1H3,(H,24,26)/t16-,17-,21-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 416.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98221561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).