N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide

C24H33N3O4S — CID 24959328

IUPACN'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide
SMILESO=C(CC1CCCN(S(=O)(=O)c2ccccc2)C1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3O4S/c28-22(25-26-23(29)24-13-18-9-19(14-24)11-20(10-18)15-24)12-17-5-4-8-27(16-17)32(30,31)21-6-2-1-3-7-21/h1-3,6-7,17-20H,4-5,8-16H2,(H,25,28)(H,26,29)
InChIKeyNWEVBUVFHUBLHH-UHFFFAOYSA-N
MW459.61 g/mol
LogP2.84
Rot. Bonds5

About N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide

N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide (PubChem CID 24959328) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide
PubChem CID24959328
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide
SMILESO=C(CC1CCCN(S(=O)(=O)c2ccccc2)C1)NNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33N3O4S/c28-22(25-26-23(29)24-13-18-9-19(14-24)11-20(10-18)15-24)12-17-5-4-8-27(16-17)32(30,31)21-6-2-1-3-7-21/h1-3,6-7,17-20H,4-5,8-16H2,(H,25,28)(H,26,29)
InChIKeyNWEVBUVFHUBLHH-UHFFFAOYSA-N
XLogP2.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.84
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

2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
N-(1-adamantyl)-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 69082798
2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-N-benzylacetamide
CID 91907615
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-N'-(2,4-dichlorophenyl)acetohydrazide
CID 24960427
2-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]acetic acid
CID 53211439
2-[1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-yl]acetic acid
CID 62691122
3-[1-(benzenesulfonyl)piperidin-3-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 91903755

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide?
The IUPAC name of N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide (CID 24959328) is N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide.
What is the SMILES notation for N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide?
The canonical SMILES for N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide is O=C(CC1CCCN(S(=O)(=O)c2ccccc2)C1)NNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide?
The InChIKey is NWEVBUVFHUBLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c28-22(25-26-23(29)24-13-18-9-19(14-24)11-20(10-18)15-24)12-17-5-4-8-27(16-17)32(30,31)21-6-2-1-3-7-21/h1-3,6-7,17-20H,4-5,8-16H2,(H,25,28)(H,26,29).
What are the key properties of N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide?
N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide has a molecular weight of 459.61 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(benzenesulfonyl)piperidin-3-yl]acetyl]adamantane-1-carbohydrazide is sourced from PubChem (CID 24959328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).