N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

C21H27N3O5S — CID 39048961

IUPACN-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27N3O5S/c1-30(28,29)17-4-2-16(3-5-17)19(26)24-23-18(25)12-22-20(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,13-15H,6-12H2,1H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyLWWULNSTFCFVLP-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.18
Rot. Bonds5

About N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 39048961) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID39048961
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H27N3O5S/c1-30(28,29)17-4-2-16(3-5-17)19(26)24-23-18(25)12-22-20(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,13-15H,6-12H2,1H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyLWWULNSTFCFVLP-UHFFFAOYSA-N
XLogP1.18
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(adamantane-1-carbonylamino)carbamoyl]phenyl]methyl]acetamide
CID 18107557
N-[4-[2-(4-ethylbenzoyl)hydrazinyl]-4-oxobutyl]adamantane-1-carboxamide
CID 9020837
N-[2-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide
CID 34573326
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 8638102
4-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24636731
N-[2-oxo-2-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]adamantane-1-carboxamide
CID 4807831
2-(1-adamantyl)-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]acetamide
CID 4820820
N'-(3-methylbutanoyl)-4-methylsulfonylbenzohydrazide
CID 41387558
N-[3-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 30870609
N'-[2-(1-adamantyl)acetyl]-4-(difluoromethylsulfonyl)benzohydrazide
CID 26177148
N-[[4-[2-(methylamino)ethylcarbamoyl]phenyl]methyl]adamantane-1-carboxamide;hydrochloride
CID 119501131
N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 47731570

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide (CID 39048961) is N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is CS(=O)(=O)c1ccc(C(=O)NNC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is LWWULNSTFCFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-30(28,29)17-4-2-16(3-5-17)19(26)24-23-18(25)12-22-20(27)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,13-15H,6-12H2,1H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methylsulfonylbenzoyl)hydrazinyl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 39048961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).