4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide

C17H16ClFN2O4S — CID 66789880

IUPAC4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN2O4S/c1-17(2)16(22)21(10-4-6-13(19)12(18)8-10)14-7-5-11(9-15(14)25-17)26(23,24)20-3/h4-9,20H,1-3H3
InChIKeyMTXDGZHZKJMCIV-UHFFFAOYSA-N
MW398.84 g/mol
LogP3.22
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide

4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 66789880) has the molecular formula C17H16ClFN2O4S and a molecular weight of 398.84 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID66789880
Molecular FormulaC17H16ClFN2O4S
Molecular Weight398.84 g/mol
Exact Mass398.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H16ClFN2O4S/c1-17(2)16(22)21(10-4-6-13(19)12(18)8-10)14-7-5-11(9-15(14)25-17)26(23,24)20-3/h4-9,20H,1-3H3
InChIKeyMTXDGZHZKJMCIV-UHFFFAOYSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 66789880) is 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide is CNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is MTXDGZHZKJMCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O4S/c1-17(2)16(22)21(10-4-6-13(19)12(18)8-10)14-7-5-11(9-15(14)25-17)26(23,24)20-3/h4-9,20H,1-3H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 398.84 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N,2,2-trimethyl-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 66789880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).