N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide

C20H27NO3S — CID 4883034

IUPACN-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide
SMILESCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-3-21(19(22)17-4-6-18(7-5-17)25(2,23)24)20-11-14-8-15(12-20)10-16(9-14)13-20/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyFGIQPZHNQLODRS-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.52
Rot. Bonds4

About N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide

N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide (PubChem CID 4883034) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide
PubChem CID4883034
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameN-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide
SMILESCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-3-21(19(22)17-4-6-18(7-5-17)25(2,23)24)20-11-14-8-15(12-20)10-16(9-14)13-20/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyFGIQPZHNQLODRS-UHFFFAOYSA-N
XLogP3.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(2-(N-(4'-(benzylsulfonyl)benzoyl)-N-methylamino)ethyl)piperidine
CID 197239
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(benzylsulfonyl)-N-methylbenzamide Hydrochloride
CID 197240
Piperidine Derivative 22
CID 10029132
4-Benzenesulfonyl-N,N-diethyl-benzamide
CID 823600
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone
CID 2474752
2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfonyl-phenyl)-ethanone
CID 9976497
Benzamide, N,N-diethyl-p-(methylsulfonyl)-
CID 210043
(2,6-Dimethylphenyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)methyl]-1-piperidyl]-1-piperidyl]methanone
CID 511307
4-methylsulfonyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 2579926
N-benzhydryl-3-methylsulfonylbenzamide
CID 2713432
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(2-methylpropyl)benzamide
CID 4370954
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzylbenzamide
CID 5243886

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide?
The IUPAC name of N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide (CID 4883034) is N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide?
The canonical SMILES for N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide is CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide?
The InChIKey is FGIQPZHNQLODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-3-21(19(22)17-4-6-18(7-5-17)25(2,23)24)20-11-14-8-15(12-20)10-16(9-14)13-20/h4-7,14-16H,3,8-13H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide?
N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide has a molecular weight of 361.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-ethyl-4-methylsulfonylbenzamide is sourced from PubChem (CID 4883034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).