[6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide

C121H145N13O18S6 — CID 159146704

IUPAC[6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCC(C)CC2)n1)c1ccc(C)cc1.C=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1cccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)c1
InChIInChI=1S/C21H26N2O2S.C20H23N3O4S.4C20H24N2O3S/c1-16-7-9-19(10-8-16)26(3,25)15-18-5-4-6-20(22-18)21(24)23-13-11-17(2)12-14-23;1-15-10-12-23(13-11-15)20(24)19-5-3-4-16(21-19)14-28(26,27)18-8-6-17(7-9-18)22(2)25;1-15-9-11-22(12-10-15)20(23)19-8-4-6-17(21-19)14-26(24,25)18-7-3-5-16(2)13-18;3*1-15-6-8-18(9-7-15)26(24,25)14-17-4-3-5-19(21-17)20(23)22-12-10-16(2)11-13-22/h4-10,17H,3,11-15H2,1-2H3;3-9,15H,2,10-14H2,1H3;3-8,13,15H,9-12,14H2,1-2H3;3*3-9,16H,10-14H2,1-2H3
InChIKeyKITPKYHXLZRMHH-UHFFFAOYSA-N
MW2261.97 g/mol
LogP19.25
Rot. Bonds25

About [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide

[6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide (PubChem CID 159146704) has the molecular formula C121H145N13O18S6 and a molecular weight of 2261.97 g/mol. Its IUPAC name is [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide.

Molecular Properties

Compound Name[6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide
PubChem CID159146704
Molecular FormulaC121H145N13O18S6
Molecular Weight2261.97 g/mol
Exact Mass2259.92
IUPAC Name[6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCC(C)CC2)n1)c1ccc(C)cc1.C=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1cccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)c1
InChIInChI=1S/C21H26N2O2S.C20H23N3O4S.4C20H24N2O3S/c1-16-7-9-19(10-8-16)26(3,25)15-18-5-4-6-20(22-18)21(24)23-13-11-17(2)12-14-23;1-15-10-12-23(13-11-15)20(24)19-5-3-4-16(21-19)14-28(26,27)18-8-6-17(7-9-18)22(2)25;1-15-9-11-22(12-10-15)20(23)19-8-4-6-17(21-19)14-26(24,25)18-7-3-5-16(2)13-18;3*1-15-6-8-18(9-7-15)26(24,25)14-17-4-3-5-19(21-17)20(23)22-12-10-16(2)11-13-22/h4-10,17H,3,11-15H2,1-2H3;3-9,15H,2,10-14H2,1H3;3-8,13,15H,9-12,14H2,1-2H3;3*3-9,16H,10-14H2,1-2H3
InChIKeyKITPKYHXLZRMHH-UHFFFAOYSA-N
XLogP19.25
TPSA413.04 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.97
LogP ≤ 519.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide?
The IUPAC name of [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide (CID 159146704) is [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide.
What is the SMILES notation for [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide?
The canonical SMILES for [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide is C=S(=O)(Cc1cccc(C(=O)N2CCC(C)CC2)n1)c1ccc(C)cc1.C=[N+]([O-])c1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)cc1.Cc1cccc(S(=O)(=O)Cc2cccc(C(=O)N3CCC(C)CC3)n2)c1.
What is the InChIKey of [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide?
The InChIKey is KITPKYHXLZRMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.C20H23N3O4S.4C20H24N2O3S/c1-16-7-9-19(10-8-16)26(3,25)15-18-5-4-6-20(22-18)21(24)23-13-11-17(2)12-14-23;1-15-10-12-23(13-11-15)20(24)19-5-3-4-16(21-19)14-28(26,27)18-8-6-17(7-9-18)22(2)25;1-15-9-11-22(12-10-15)20(23)19-8-4-6-17(21-19)14-26(24,25)18-7-3-5-16(2)13-18;3*1-15-6-8-18(9-7-15)26(24,25)14-17-4-3-5-19(21-17)20(23)22-12-10-16(2)11-13-22/h4-10,17H,3,11-15H2,1-2H3;3-9,15H,2,10-14H2,1H3;3-8,13,15H,9-12,14H2,1-2H3;3*3-9,16H,10-14H2,1-2H3.
What are the key properties of [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide?
[6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide has a molecular weight of 2261.97 g/mol, XLogP of 19.25, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;tris([6-[(4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone);N-[4-[[6-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]methylsulfonyl]phenyl]methanimine oxide is sourced from PubChem (CID 159146704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).