N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine

C18H24N3O3S2+ — CID 8565448

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
SMILESCc1ccc(SCCNc2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)cc1
InChIInChI=1S/C18H23N3O3S2/c1-15-2-4-16(5-3-15)25-13-8-19-18-7-6-17(14-20-18)26(22,23)21-9-11-24-12-10-21/h2-7,14H,8-13H2,1H3,(H,19,20)/p+1
InChIKeySXNHOGJQSCPQEM-UHFFFAOYSA-O
MW394.54 g/mol
LogP2.03
Rot. Bonds7

About N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine

N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 8565448) has the molecular formula C18H24N3O3S2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
PubChem CID8565448
Molecular FormulaC18H24N3O3S2+
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
SMILESCc1ccc(SCCNc2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)cc1
InChIInChI=1S/C18H23N3O3S2/c1-15-2-4-16(5-3-15)25-13-8-19-18-7-6-17(14-20-18)26(22,23)21-9-11-24-12-10-21/h2-7,14H,8-13H2,1H3,(H,19,20)/p+1
InChIKeySXNHOGJQSCPQEM-UHFFFAOYSA-O
XLogP2.03
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 8565449
N-(3-morpholin-4-ium-4-ylpropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9280285
benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
CID 9024165
N-(3-cyclohexyloxypropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9025296
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
N-[2-(4-methylphenyl)sulfanylethyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55622118
[(1S)-1-(4-ethylphenyl)-2-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]ethyl]-dimethylazanium
CID 9107856
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9023744
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-[(1S)-1-(1-adamantyl)ethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9283334
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine (CID 8565448) is N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine is Cc1ccc(SCCNc2ccc(S(=O)(=O)N3CCOCC3)c[nH+]2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is SXNHOGJQSCPQEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S2/c1-15-2-4-16(5-3-15)25-13-8-19-18-7-6-17(14-20-18)26(22,23)21-9-11-24-12-10-21/h2-7,14H,8-13H2,1H3,(H,19,20)/p+1.
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine?
N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 394.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 8565448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).