benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium

C18H24N3O3S2+ — CID 9184497

IUPACbenzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
SMILESC[NH+](Cc1ccccc1)Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=S
InChIInChI=1S/C18H23N3O3S2/c1-19(13-16-5-3-2-4-6-16)15-20-14-17(7-8-18(20)25)26(22,23)21-9-11-24-12-10-21/h2-8,14H,9-13,15H2,1H3/p+1
InChIKeyJXHJDJAIJJVOJZ-UHFFFAOYSA-O
MW394.54 g/mol
LogP0.91
Rot. Bonds6

About benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium

benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium (PubChem CID 9184497) has the molecular formula C18H24N3O3S2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium.

Molecular Properties

Compound Namebenzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
PubChem CID9184497
Molecular FormulaC18H24N3O3S2+
Molecular Weight394.54 g/mol
Exact Mass394.13
IUPAC Namebenzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium
SMILESC[NH+](Cc1ccccc1)Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=S
InChIInChI=1S/C18H23N3O3S2/c1-19(13-16-5-3-2-4-6-16)15-20-14-17(7-8-18(20)25)26(22,23)21-9-11-24-12-10-21/h2-8,14H,9-13,15H2,1H3/p+1
InChIKeyJXHJDJAIJJVOJZ-UHFFFAOYSA-O
XLogP0.91
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-morpholin-4-ylsulfonyl-1-(pyrrolidin-1-ium-1-ylmethyl)pyridine-2-thione
CID 9193168
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9183743
benzyl-methyl-[3-[(5-morpholin-4-ylsulfonylpyridin-1-ium-2-yl)amino]propyl]azanium
CID 9024165
1-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9193149
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 11938491
1-[(4-methylphenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170592
1-[(3-fluorophenyl)methyl]-5-morpholin-4-ylsulfonylpyridin-2-one
CID 53170598
1-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9279985
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409

Frequently Asked Questions

What is the IUPAC name of benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium?
The IUPAC name of benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium (CID 9184497) is benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium.
What is the SMILES notation for benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium?
The canonical SMILES for benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium is C[NH+](Cc1ccccc1)Cn1cc(S(=O)(=O)N2CCOCC2)ccc1=S.
What is the InChIKey of benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium?
The InChIKey is JXHJDJAIJJVOJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3S2/c1-19(13-16-5-3-2-4-6-16)15-20-14-17(7-8-18(20)25)26(22,23)21-9-11-24-12-10-21/h2-8,14H,9-13,15H2,1H3/p+1.
What are the key properties of benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium?
benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium has a molecular weight of 394.54 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-methyl-[(5-morpholin-4-ylsulfonyl-2-sulfanylidene-1-pyridinyl)methyl]azanium is sourced from PubChem (CID 9184497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).