N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide

C20H27NO3S — CID 7929248

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
SMILESC[C@@H](NC(=O)c1ccccc1S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(22)17-5-3-4-6-18(17)25(2,23)24/h3-6,13-16H,7-12H2,1-2H3,(H,21,22)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyXOMHRCNYHVAEIE-XXWNAHEMSA-N
MW361.51 g/mol
LogP3.42
Rot. Bonds4

About N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide (PubChem CID 7929248) has the molecular formula C20H27NO3S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
PubChem CID7929248
Molecular FormulaC20H27NO3S
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
SMILESC[C@@H](NC(=O)c1ccccc1S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(22)17-5-3-4-6-18(17)25(2,23)24/h3-6,13-16H,7-12H2,1-2H3,(H,21,22)/t13-,14?,15?,16?,20?/m1/s1
InChIKeyXOMHRCNYHVAEIE-XXWNAHEMSA-N
XLogP3.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide
CID 94792798
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
CID 7929646
N-[1-(1-adamantyl)ethyl]-2,4-dimethylbenzamide
CID 3647377
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 7689154
N-[(1R)-1-(1-adamantyl)ethyl]-2,4-difluorobenzamide
CID 7689217
N-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 46557706
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 7869927
N-[(1S)-1-(1-adamantyl)ethyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 7371510
N-[1-(1-adamantyl)ethyl]-2-hydroxy-2,2-diphenylacetamide
CID 3762847
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide (CID 7929248) is N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide is C[C@@H](NC(=O)c1ccccc1S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide?
The InChIKey is XOMHRCNYHVAEIE-XXWNAHEMSA-N. The full InChI is InChI=1S/C20H27NO3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(22)17-5-3-4-6-18(17)25(2,23)24/h3-6,13-16H,7-12H2,1-2H3,(H,21,22)/t13-,14?,15?,16?,20?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide has a molecular weight of 361.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 7929248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).