N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide

C20H28N2O3S — CID 94792798

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide
SMILESC[C@H](NC(=O)c1ccccc1NS(C)(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(23)17-5-3-4-6-18(17)22-26(2,24)25/h3-6,13-16,22H,7-12H2,1-2H3,(H,21,23)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyNHLBUCLQTVWDOY-IVKJLDKCSA-N
MW376.52 g/mol
LogP3.39
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide (PubChem CID 94792798) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide
PubChem CID94792798
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide
SMILESC[C@H](NC(=O)c1ccccc1NS(C)(=O)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(23)17-5-3-4-6-18(17)22-26(2,24)25/h3-6,13-16,22H,7-12H2,1-2H3,(H,21,23)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyNHLBUCLQTVWDOY-IVKJLDKCSA-N
XLogP3.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
CID 7929248
N-[(1R)-1-(1-adamantyl)ethyl]-2,3-dimethylbenzamide
CID 7929646
N-[(2R)-butan-2-yl]-2-(methanesulfonamido)benzamide
CID 967070
N'-[1-(1-adamantyl)ethyl]-N-(2-carbamoylphenyl)oxamide
CID 108509141
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 7869927
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-methyl-5-phenylfuran-3-carboxamide
CID 7371510
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide (CID 94792798) is N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide is C[C@H](NC(=O)c1ccccc1NS(C)(=O)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide?
The InChIKey is NHLBUCLQTVWDOY-IVKJLDKCSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-13(20-10-14-7-15(11-20)9-16(8-14)12-20)21-19(23)17-5-3-4-6-18(17)22-26(2,24)25/h3-6,13-16,22H,7-12H2,1-2H3,(H,21,23)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide has a molecular weight of 376.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-(methanesulfonamido)benzamide is sourced from PubChem (CID 94792798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).