N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide

C21H28FN3O4S — CID 34056933

IUPACN-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28FN3O4S/c22-17-1-3-18(4-2-17)30(28,29)23-6-5-19(26)24-25-20(27)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,23H,5-13H2,(H,24,26)(H,25,27)
InChIKeyZFJALFDQRJBGSL-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.25
Rot. Bonds7

About N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide

N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide (PubChem CID 34056933) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide
PubChem CID34056933
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC NameN-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)cc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28FN3O4S/c22-17-1-3-18(4-2-17)30(28,29)23-6-5-19(26)24-25-20(27)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,23H,5-13H2,(H,24,26)(H,25,27)
InChIKeyZFJALFDQRJBGSL-UHFFFAOYSA-N
XLogP2.25
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.25
H-Bond Donors ≤ 53
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'-[2-(1-adamantyl)acetyl]-3-(4-fluorophenyl)sulfonylpropanehydrazide
CID 9475003
N'-[2-(1-adamantyl)acetyl]-4-fluorobenzohydrazide
CID 7742285
2-(1-adamantyl)-N'-(2,4-difluorophenyl)sulfonylacetohydrazide
CID 8616471
1-[2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 24664912
4-tert-butyl-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 9340595
2-(1-adamantyl)-N'-(3-chloro-4-fluorophenyl)sulfonylacetohydrazide
CID 8616511
N'-[2-(1-adamantyl)acetyl]-4-(difluoromethylsulfonyl)benzohydrazide
CID 26177148
N-[3-[2-(adamantane-1-carbonyl)hydrazinyl]-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 27550113
3-[(4-fluorophenyl)sulfonylamino]-N-(4-methylphenyl)propanamide
CID 9452229
N'-[2-(1-adamantyl)acetyl]-3-(3,4-difluorophenyl)propanehydrazide
CID 55605333
3-[(4-fluorophenyl)sulfonylamino]-N-(2-oxothiolan-3-yl)propanamide
CID 17192160
N-(3-fluorophenyl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 17192108

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide (CID 34056933) is N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)cc1)NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
The InChIKey is ZFJALFDQRJBGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4S/c22-17-1-3-18(4-2-17)30(28,29)23-6-5-19(26)24-25-20(27)13-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,23H,5-13H2,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide?
N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide has a molecular weight of 437.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxopropyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 34056933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).