6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one

C16H14FNO4S — CID 161159139

IUPAC6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc(CS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1F
InChIInChI=1S/C16H14FNO4S/c1-10-3-4-11(7-13(10)17)9-23(20,21)12-5-6-14-15(8-12)22-16(19)18(14)2/h3-8H,9H2,1-2H3
InChIKeyUPRTZORWNGTFGH-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.55
Rot. Bonds3

About 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one

6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 161159139) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID161159139
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc(CS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1F
InChIInChI=1S/C16H14FNO4S/c1-10-3-4-11(7-13(10)17)9-23(20,21)12-5-6-14-15(8-12)22-16(19)18(14)2/h3-8H,9H2,1-2H3
InChIKeyUPRTZORWNGTFGH-UHFFFAOYSA-N
XLogP2.55
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-ethyl-2-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110424716
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-4-methylsulfanylbutanamide
CID 92666857
N-[4-(4-chlorophenyl)butyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110357510
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
N-(3-chloro-4-methylphenyl)-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanamide
CID 20927565
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 110786696
(3-fluoro-4-methylphenyl)methanesulfonamide
CID 63648807
N-[(4-methoxyphenyl)methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31534187
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
3-methyl-2-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
CID 110789460
5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one
CID 147997212

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one (CID 161159139) is 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one is Cc1ccc(CS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1F.
What is the InChIKey of 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is UPRTZORWNGTFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4S/c1-10-3-4-11(7-13(10)17)9-23(20,21)12-5-6-14-15(8-12)22-16(19)18(14)2/h3-8H,9H2,1-2H3.
What are the key properties of 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 161159139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).