2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide

C18H27NO5S — CID 101359920

IUPAC2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)C[C@H]1C[C@H](CS(=O)c2ccc(C)cc2)OC(C)(C)O1
InChIInChI=1S/C18H27NO5S/c1-13-6-8-16(9-7-13)25(21)12-15-10-14(23-18(2,3)24-15)11-17(20)19(4)22-5/h6-9,14-15H,10-12H2,1-5H3/t14-,15-,25?/m1/s1
InChIKeyFPWNOELKJIXZJE-GXICYEEUSA-N
MW369.48 g/mol
LogP2.42
Rot. Bonds6

About 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide

2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide (PubChem CID 101359920) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
PubChem CID101359920
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)C[C@H]1C[C@H](CS(=O)c2ccc(C)cc2)OC(C)(C)O1
InChIInChI=1S/C18H27NO5S/c1-13-6-8-16(9-7-13)25(21)12-15-10-14(23-18(2,3)24-15)11-17(20)19(4)22-5/h6-9,14-15H,10-12H2,1-5H3/t14-,15-,25?/m1/s1
InChIKeyFPWNOELKJIXZJE-GXICYEEUSA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate
CID 100993064
(2R,4R,6R)-2,4-dimethoxy-2-methyl-6-[(4-methylphenyl)sulfinylmethyl]oxane
CID 101359919
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
(4R,5S)-2,2,4-trimethyl-5-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxolane
CID 100924238
(4S,5S)-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-5-prop-2-enyl-1,3-dioxolane
CID 100924241
(4R,6S)-4-(benzenesulfinylmethyl)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxane
CID 10517908
(4S,5S,6R)-5-bromo-4-butyl-2,2-dimethyl-6-[[(R)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxane
CID 12000407
2-[[(3aR,5S,7aS)-6-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-(4-methylphenyl)sulfonylamino]-N-methoxy-N-methylacetamide
CID 11272827
N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
2-[(2S,3S)-3-ethenyl-3,5-dimethyl-2H-1-benzofuran-2-yl]-N-methoxy-N-methylacetamide
CID 134860265
(4R,5S,6R)-5-azido-2,2-dimethyl-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]-6-phenyl-1,3-dioxane
CID 11463286
N-methoxy-N-methyl-2-(4-methylphenoxy)acetamide
CID 59178255

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide (CID 101359920) is 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)C[C@H]1C[C@H](CS(=O)c2ccc(C)cc2)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
The InChIKey is FPWNOELKJIXZJE-GXICYEEUSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13-6-8-16(9-7-13)25(21)12-15-10-14(23-18(2,3)24-15)11-17(20)19(4)22-5/h6-9,14-15H,10-12H2,1-5H3/t14-,15-,25?/m1/s1.
What are the key properties of 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide?
2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide has a molecular weight of 369.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 101359920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).