(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole

C17H17NO3S — CID 139187390

IUPAC(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)C[C@H]2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-16(10-8-13)22(19,20)12-15-11-17(18-21-15)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-/m1/s1
InChIKeyONEPTVDWRBSOPT-OAHLLOKOSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds4

About (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole

(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 139187390) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID139187390
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(S(=O)(=O)C[C@H]2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-16(10-8-13)22(19,20)12-15-11-17(18-21-15)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-/m1/s1
InChIKeyONEPTVDWRBSOPT-OAHLLOKOSA-N
XLogP2.96
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide
CID 7231252
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylurea
CID 42790422
N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,2-diphenylacetamide
CID 5077825
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide
CID 92911385
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole (CID 139187390) is (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole is Cc1ccc(S(=O)(=O)C[C@H]2CC(c3ccccc3)=NO2)cc1.
What is the InChIKey of (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is ONEPTVDWRBSOPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13-7-9-16(10-8-13)22(19,20)12-15-11-17(18-21-15)14-5-3-2-4-6-14/h2-10,15H,11-12H2,1H3/t15-/m1/s1.
What are the key properties of (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole?
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 315.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 139187390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).