[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one

C50H53ClN4O8S2 — CID 160684042

IUPAC[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1O.[H]N=S(=O)(c1ccc(CCl)cc1)C1CCC1.[H]N=S(=O)(c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1)C1CCC1
InChIInChI=1S/C25H26N2O4S.C14H13NO3.C11H14ClNOS/c26-32(29,22-6-3-7-22)23-10-8-18(9-11-23)16-31-25-17-30-21(12-24(25)28)15-27-13-19-4-1-2-5-20(19)14-27;16-13-5-12(18-9-14(13)17)8-15-6-10-3-1-2-4-11(10)7-15;12-8-9-4-6-11(7-5-9)15(13,14)10-2-1-3-10/h1-2,4-5,8-12,17,22,26H,3,6-7,13-16H2;1-5,9,17H,6-8H2;4-7,10,13H,1-3,8H2
InChIKeyRONGEQXZPORPSQ-UHFFFAOYSA-N
MW937.58 g/mol
LogP9.94
Rot. Bonds12

About [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one

[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one (PubChem CID 160684042) has the molecular formula C50H53ClN4O8S2 and a molecular weight of 937.58 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one
PubChem CID160684042
Molecular FormulaC50H53ClN4O8S2
Molecular Weight937.58 g/mol
Exact Mass936.30
IUPAC Name[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CN2Cc3ccccc3C2)occ1O.[H]N=S(=O)(c1ccc(CCl)cc1)C1CCC1.[H]N=S(=O)(c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1)C1CCC1
InChIInChI=1S/C25H26N2O4S.C14H13NO3.C11H14ClNOS/c26-32(29,22-6-3-7-22)23-10-8-18(9-11-23)16-31-25-17-30-21(12-24(25)28)15-27-13-19-4-1-2-5-20(19)14-27;16-13-5-12(18-9-14(13)17)8-15-6-10-3-1-2-4-11(10)7-15;12-8-9-4-6-11(7-5-9)15(13,14)10-2-1-3-10/h1-2,4-5,8-12,17,22,26H,3,6-7,13-16H2;1-5,9,17H,6-8H2;4-7,10,13H,1-3,8H2
InChIKeyRONGEQXZPORPSQ-UHFFFAOYSA-N
XLogP9.94
TPSA178.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.58
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one (CID 160684042) is [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one is O=c1cc(CN2Cc3ccccc3C2)occ1O.[H]N=S(=O)(c1ccc(CCl)cc1)C1CCC1.[H]N=S(=O)(c1ccc(COc2coc(CN3Cc4ccccc4C3)cc2=O)cc1)C1CCC1.
What is the InChIKey of [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one?
The InChIKey is RONGEQXZPORPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S.C14H13NO3.C11H14ClNOS/c26-32(29,22-6-3-7-22)23-10-8-18(9-11-23)16-31-25-17-30-21(12-24(25)28)15-27-13-19-4-1-2-5-20(19)14-27;16-13-5-12(18-9-14(13)17)8-15-6-10-3-1-2-4-11(10)7-15;12-8-9-4-6-11(7-5-9)15(13,14)10-2-1-3-10/h1-2,4-5,8-12,17,22,26H,3,6-7,13-16H2;1-5,9,17H,6-8H2;4-7,10,13H,1-3,8H2.
What are the key properties of [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one?
[4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one has a molecular weight of 937.58 g/mol, XLogP of 9.94, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane;5-[[4-(cyclobutylsulfonimidoyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one;2-(1,3-dihydroisoindol-2-ylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 160684042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).