2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole

C17H17NO3S — CID 177479574

IUPAC2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
SMILESC=C(c1ccc(C)cc1)C1Oc2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C17H17NO3S/c1-12-8-10-14(11-9-12)13(2)17-18(22(3,19)20)15-6-4-5-7-16(15)21-17/h4-11,17H,2H2,1,3H3
InChIKeyZCIZXZQNVMKUMX-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.19
Rot. Bonds3

About 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole

2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole (PubChem CID 177479574) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
PubChem CID177479574
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
SMILESC=C(c1ccc(C)cc1)C1Oc2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C17H17NO3S/c1-12-8-10-14(11-9-12)13(2)17-18(22(3,19)20)15-6-4-5-7-16(15)21-17/h4-11,17H,2H2,1,3H3
InChIKeyZCIZXZQNVMKUMX-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methoxyphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole
CID 177395249
4-methylbenzenesulfonic acid;(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 88501926
2-methyl-3-methylidene-4-(4-methylphenyl)sulfonyl-1,4-benzoxazine
CID 139233340
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
(2R)-2-(4-methylphenyl)-1-methylsulfonyl-4-phenyl-2,3-dihydroquinoxaline
CID 132553338
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
CID 132851200
(2R)-N-[3-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38010129
(2R)-N-[(1S)-1-(4-methylphenyl)propyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94024842
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
The IUPAC name of 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole (CID 177479574) is 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
The canonical SMILES for 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole is C=C(c1ccc(C)cc1)C1Oc2ccccc2N1S(C)(=O)=O.
What is the InChIKey of 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
The InChIKey is ZCIZXZQNVMKUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-8-10-14(11-9-12)13(2)17-18(22(3,19)20)15-6-4-5-7-16(15)21-17/h4-11,17H,2H2,1,3H3.
What are the key properties of 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole?
2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole has a molecular weight of 315.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)ethenyl]-3-methylsulfonyl-2H-1,3-benzoxazole is sourced from PubChem (CID 177479574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).