N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide

C21H29NO3S — CID 7689154

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO3S/c1-14(21-10-16-7-17(11-21)9-18(8-16)12-21)22-20(23)19-5-3-15(4-6-19)13-26(2,24)25/h3-6,14,16-18H,7-13H2,1-2H3,(H,22,23)/t14-,16?,17?,18?,21?/m0/s1
InChIKeyGLGUHLYJZYGTJD-OSONQDNFSA-N
MW375.53 g/mol
LogP3.57
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide

N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 7689154) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID7689154
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO3S/c1-14(21-10-16-7-17(11-21)9-18(8-16)12-21)22-20(23)19-5-3-15(4-6-19)13-26(2,24)25/h3-6,14,16-18H,7-13H2,1-2H3,(H,22,23)/t14-,16?,17?,18?,21?/m0/s1
InChIKeyGLGUHLYJZYGTJD-OSONQDNFSA-N
XLogP3.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(1-adamantyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 7929515
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352
N-[(1S)-1-(1-adamantyl)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 7860707
4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 27648016
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
N-[(1R)-1-(1-adamantyl)ethyl]-4-cyanobenzamide
CID 7689203
N-[1-(1-adamantyl)ethyl]-4-(difluoromethoxy)benzamide
CID 5162241
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
N-[1-(1-adamantyl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 5051760
N-[(1S)-1-(1-adamantyl)ethyl]-4-cyclopentyloxybenzamide
CID 7309799
N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide
CID 75550072
N-[1-(1-adamantyl)ethyl]-N'-(4-aminobenzoyl)oxamide
CID 108509154

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide (CID 7689154) is N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide is C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is GLGUHLYJZYGTJD-OSONQDNFSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-14(21-10-16-7-17(11-21)9-18(8-16)12-21)22-20(23)19-5-3-15(4-6-19)13-26(2,24)25/h3-6,14,16-18H,7-13H2,1-2H3,(H,22,23)/t14-,16?,17?,18?,21?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide?
N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 375.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 7689154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).