N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide

C23H27FN2O3S — CID 42971215

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C1CC2CCC1C2
InChIInChI=1S/C23H27FN2O3S/c1-16(22-14-17-7-8-18(22)13-17)25-23(27)15-26(20-5-3-2-4-6-20)30(28,29)21-11-9-19(24)10-12-21/h2-6,9-12,16-18,22H,7-8,13-15H2,1H3,(H,25,27)
InChIKeyZXAPHPMDHKHBCJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.96
Rot. Bonds7

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide (PubChem CID 42971215) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
PubChem CID42971215
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
SMILESCC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C1CC2CCC1C2
InChIInChI=1S/C23H27FN2O3S/c1-16(22-14-17-7-8-18(22)13-17)25-23(27)15-26(20-5-3-2-4-6-20)30(28,29)21-11-9-19(24)10-12-21/h2-6,9-12,16-18,22H,7-8,13-15H2,1H3,(H,25,27)
InChIKeyZXAPHPMDHKHBCJ-UHFFFAOYSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide (CID 42971215) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide is CC(NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
The InChIKey is ZXAPHPMDHKHBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-16(22-14-17-7-8-18(22)13-17)25-23(27)15-26(20-5-3-2-4-6-20)30(28,29)21-11-9-19(24)10-12-21/h2-6,9-12,16-18,22H,7-8,13-15H2,1H3,(H,25,27).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide has a molecular weight of 430.55 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 42971215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).