2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide

C13H14ClFN2O3S — CID 75523845

IUPAC2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide
SMILESCc1noc(C)c1CN(C)S(=O)(=O)c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2O3S/c1-8-10(9(2)20-16-8)7-17(3)21(18,19)13-11(14)5-4-6-12(13)15/h4-6H,7H2,1-3H3
InChIKeyLXUJTXHIZDPOOP-UHFFFAOYSA-N
MW332.78 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide

2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide (PubChem CID 75523845) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide
PubChem CID75523845
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide
SMILESCc1noc(C)c1CN(C)S(=O)(=O)c1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2O3S/c1-8-10(9(2)20-16-8)7-17(3)21(18,19)13-11(14)5-4-6-12(13)15/h4-6H,7H2,1-3H3
InChIKeyLXUJTXHIZDPOOP-UHFFFAOYSA-N
XLogP2.90
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide (CID 75523845) is 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide is Cc1noc(C)c1CN(C)S(=O)(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide?
The InChIKey is LXUJTXHIZDPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c1-8-10(9(2)20-16-8)7-17(3)21(18,19)13-11(14)5-4-6-12(13)15/h4-6H,7H2,1-3H3.
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide?
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide has a molecular weight of 332.78 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 75523845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).