5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one

C16H13ClFNO4S — CID 147997212

IUPAC5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc2oc(=O)n(C)c2cc1S(=O)(=O)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H13ClFNO4S/c1-9-3-14-13(19(2)16(20)23-14)7-15(9)24(21,22)8-10-4-11(17)6-12(18)5-10/h3-7H,8H2,1-2H3
InChIKeyIWFZYSDRQSAIDC-UHFFFAOYSA-N
MW369.80 g/mol
LogP3.21
Rot. Bonds3

About 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one

5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one (PubChem CID 147997212) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one
PubChem CID147997212
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc2oc(=O)n(C)c2cc1S(=O)(=O)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H13ClFNO4S/c1-9-3-14-13(19(2)16(20)23-14)7-15(9)24(21,22)8-10-4-11(17)6-12(18)5-10/h3-7H,8H2,1-2H3
InChIKeyIWFZYSDRQSAIDC-UHFFFAOYSA-N
XLogP3.21
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-methylphenyl)-3,6-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 70121145
6-[(3-fluoro-4-methylphenyl)methylsulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 161159139
N-(3-ethylphenyl)-3,6-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 70122231
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
5-chloro-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 17139154
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-5-chloro-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 42590576
3-[(3-chloro-5-fluorophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 114452960
5-chloro-N-[4-(cyanomethyl)phenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 7647934
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 110786696
N-(2-chloro-4-fluorophenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713207
2,5-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]benzenesulfonamide
CID 110786930

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one (CID 147997212) is 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one is Cc1cc2oc(=O)n(C)c2cc1S(=O)(=O)Cc1cc(F)cc(Cl)c1.
What is the InChIKey of 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one?
The InChIKey is IWFZYSDRQSAIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c1-9-3-14-13(19(2)16(20)23-14)7-15(9)24(21,22)8-10-4-11(17)6-12(18)5-10/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one?
5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one has a molecular weight of 369.80 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-fluorophenyl)methylsulfonyl]-3,6-dimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 147997212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).