N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide

C23H32FN3O3S — CID 18565414

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32FN3O3S/c24-20-1-3-21(4-2-20)26-6-8-27(9-7-26)31(29,30)10-5-25-22(28)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H,25,28)
InChIKeyFAMFRPQKCLPHIQ-UHFFFAOYSA-N
MW449.59 g/mol
LogP2.61
Rot. Bonds6

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide (PubChem CID 18565414) has the molecular formula C23H32FN3O3S and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide
PubChem CID18565414
Molecular FormulaC23H32FN3O3S
Molecular Weight449.59 g/mol
Exact Mass449.21
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32FN3O3S/c24-20-1-3-21(4-2-20)26-6-8-27(9-7-26)31(29,30)10-5-25-22(28)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H,25,28)
InChIKeyFAMFRPQKCLPHIQ-UHFFFAOYSA-N
XLogP2.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide (CID 18565414) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide is O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide?
The InChIKey is FAMFRPQKCLPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3S/c24-20-1-3-21(4-2-20)26-6-8-27(9-7-26)31(29,30)10-5-25-22(28)23-14-17-11-18(15-23)13-19(12-17)16-23/h1-4,17-19H,5-16H2,(H,25,28).
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide has a molecular weight of 449.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]adamantane-1-carboxamide is sourced from PubChem (CID 18565414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).