N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide

C21H27FN2O4S — CID 9475003

IUPACN'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FN2O4S/c22-17-1-3-18(4-2-17)29(27,28)6-5-19(25)23-24-20(26)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,25)(H,24,26)
InChIKeyCKORIWQEPLDUAX-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.74
Rot. Bonds6

About N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide

N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide (PubChem CID 9475003) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide
PubChem CID9475003
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC NameN'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FN2O4S/c22-17-1-3-18(4-2-17)29(27,28)6-5-19(25)23-24-20(26)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,25)(H,24,26)
InChIKeyCKORIWQEPLDUAX-UHFFFAOYSA-N
XLogP2.74
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 34056933
N'-[2-(1-adamantyl)acetyl]-4-fluorobenzohydrazide
CID 7742285
1-[2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 24664912
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24636731
2-(1-adamantyl)-N'-(2,4-difluorophenyl)sulfonylacetohydrazide
CID 8616471
N'-[2-(1-adamantyl)acetyl]-4-(difluoromethylsulfonyl)benzohydrazide
CID 26177148
N'-[2-(1-adamantyl)acetyl]-3-(3,4-difluorophenyl)propanehydrazide
CID 55605333
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
3-(4-acetamidophenyl)sulfonyl-N-(4-fluorophenyl)propanamide
CID 110420356
2-(1-adamantyl)-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 18285136
N'-[2-(1-adamantyl)acetyl]-4-(4-methylphenyl)-4-oxobutanehydrazide
CID 26854795
2-(1-adamantyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90593047

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide (CID 9475003) is N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide is O=C(CCS(=O)(=O)c1ccc(F)cc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide?
The InChIKey is CKORIWQEPLDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c22-17-1-3-18(4-2-17)29(27,28)6-5-19(25)23-24-20(26)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide?
N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide has a molecular weight of 422.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide is sourced from PubChem (CID 9475003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).