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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Related Compounds

N-[4-[4-(adamantane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 51039927
4-[[2-[6-(2-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70675400
4-[[2-[6-(4-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70683862
4-[[2-[6-(3-Fluorophenyl)-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
CID 70688132
Adamantane-1-carboxylic acid {2-[4-(4-fluoro-phenyl)-piperazin-1-yl]-phenyl}-amide
CID 3214663
2-(1-adamantyl)-N-[2-oxo-2-(3-sulfamoylanilino)ethyl]acetamide
CID 4969339
2-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]acetamide
CID 7188818
3-cyclopentyl-N-(2-((4-(4-fluorophenyl)piperazin-1-yl)sulfonyl)ethyl)propanamide
CID 16801509
Adamantanyl 4-(4-fluorophenyl)piperazinyl ketone
CID 2896916
4-[(Adamantane-1-carbonyl)-amino]-piperidine-1-carboxylic acid (2-fluoro-phenyl)-amide
CID 3218438
4-phenyl-N-(2-((4-phenylpiperazin-1-yl)sulfonyl)ethyl)butanamide
CID 7188824
2-biphenyl-4-yl-N-(2-{[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl}ethyl)acetamide
CID 16029747

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).