N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine

C21H32N3O3S+ — CID 9283334

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)c[nH+]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N3O3S/c1-15(21-11-16-8-17(12-21)10-18(9-16)13-21)23-20-3-2-19(14-22-20)28(25,26)24-4-6-27-7-5-24/h2-3,14-18H,4-13H2,1H3,(H,22,23)/p+1/t15-,16?,17?,18?,21?/m0/s1
InChIKeyRFVOTEJJOLMDFS-SIHNGCNOSA-O
MW406.57 g/mol
LogP2.54
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine

N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 9283334) has the molecular formula C21H32N3O3S+ and a molecular weight of 406.57 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
PubChem CID9283334
Molecular FormulaC21H32N3O3S+
Molecular Weight406.57 g/mol
Exact Mass406.22
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
SMILESC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)c[nH+]1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N3O3S/c1-15(21-11-16-8-17(12-21)10-18(9-16)13-21)23-20-3-2-19(14-22-20)28(25,26)24-4-6-27-7-5-24/h2-3,14-18H,4-13H2,1H3,(H,22,23)/p+1/t15-,16?,17?,18?,21?/m0/s1
InChIKeyRFVOTEJJOLMDFS-SIHNGCNOSA-O
XLogP2.54
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 5051760
5-morpholin-4-ylsulfonyl-N-[(1S)-1-thiophen-2-ylethyl]pyridin-1-ium-2-amine
CID 9109319
N-[(1R,2R)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9311722
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 8565448
5-morpholin-4-ylsulfonyl-N-(1-propylpiperidin-1-ium-4-yl)pyridin-1-ium-2-amine
CID 8567123
benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
CID 9024165
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
N-[1-(1-adamantyl)propyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43011512
N-(3-morpholin-4-ium-4-ylpropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9280285
[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium
CID 9107856
N-[(1R)-1-(1-adamantyl)propyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 51923318

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine (CID 9283334) is N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine is C[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)c[nH+]1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is RFVOTEJJOLMDFS-SIHNGCNOSA-O. The full InChI is InChI=1S/C21H31N3O3S/c1-15(21-11-16-8-17(12-21)10-18(9-16)13-21)23-20-3-2-19(14-22-20)28(25,26)24-4-6-27-7-5-24/h2-3,14-18H,4-13H2,1H3,(H,22,23)/p+1/t15-,16?,17?,18?,21?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 406.57 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 9283334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).