(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one

C19H19NO6S — CID 102467563

IUPAC(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one
SMILESCc1ccc(S(=O)(=O)N2COC(=O)C[C@H]2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO6S/c1-13-2-5-16(6-3-13)27(22,23)20-11-24-19(21)10-15(20)8-14-4-7-17-18(9-14)26-12-25-17/h2-7,9,15H,8,10-12H2,1H3/t15-/m1/s1
InChIKeyCCEJMWJBEODQGO-OAHLLOKOSA-N
MW389.43 g/mol
LogP2.23
Rot. Bonds4

About (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one

(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one (PubChem CID 102467563) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one
PubChem CID102467563
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one
SMILESCc1ccc(S(=O)(=O)N2COC(=O)C[C@H]2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO6S/c1-13-2-5-16(6-3-13)27(22,23)20-11-24-19(21)10-15(20)8-14-4-7-17-18(9-14)26-12-25-17/h2-7,9,15H,8,10-12H2,1H3/t15-/m1/s1
InChIKeyCCEJMWJBEODQGO-OAHLLOKOSA-N
XLogP2.23
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
CID 2010612
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 42884742
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 53000554
1,3-benzodioxol-5-yl (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 8766067
(2S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8700873
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742898
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2999511

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one (CID 102467563) is (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one is Cc1ccc(S(=O)(=O)N2COC(=O)C[C@H]2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one?
The InChIKey is CCEJMWJBEODQGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-13-2-5-16(6-3-13)27(22,23)20-11-24-19(21)10-15(20)8-14-4-7-17-18(9-14)26-12-25-17/h2-7,9,15H,8,10-12H2,1H3/t15-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one?
(4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one has a molecular weight of 389.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-6-one is sourced from PubChem (CID 102467563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).