2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

C21H15Cl2FN2O4S — CID 90085874

IUPAC2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H15Cl2FN2O4S/c22-16-2-1-3-17(23)20(16)21(27)25-14-6-9-19-18(12-14)26(10-11-30-19)31(28,29)15-7-4-13(24)5-8-15/h1-9,12H,10-11H2,(H,25,27)
InChIKeyMQRFSNCNYUXVJX-UHFFFAOYSA-N
MW481.33 g/mol
LogP4.97
Rot. Bonds4

About 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide

2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (PubChem CID 90085874) has the molecular formula C21H15Cl2FN2O4S and a molecular weight of 481.33 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
PubChem CID90085874
Molecular FormulaC21H15Cl2FN2O4S
Molecular Weight481.33 g/mol
Exact Mass480.01
IUPAC Name2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H15Cl2FN2O4S/c22-16-2-1-3-17(23)20(16)21(27)25-14-6-9-19-18(12-14)26(10-11-30-19)31(28,29)15-7-4-13(24)5-8-15/h1-9,12H,10-11H2,(H,25,27)
InChIKeyMQRFSNCNYUXVJX-UHFFFAOYSA-N
XLogP4.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 141486309
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
2,2-dimethylpropyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144872818
(1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 144873028
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
2,6-dimethoxy-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)benzamide
CID 110412866
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylcyclopropanecarboxamide
CID 144873076
1,1,1,3,3,3-hexafluoropropan-2-yl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144872867
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639406
2,6-dichloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 777312
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide (CID 90085874) is 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCO2)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
The InChIKey is MQRFSNCNYUXVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN2O4S/c22-16-2-1-3-17(23)20(16)21(27)25-14-6-9-19-18(12-14)26(10-11-30-19)31(28,29)15-7-4-13(24)5-8-15/h1-9,12H,10-11H2,(H,25,27).
What are the key properties of 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide?
2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide has a molecular weight of 481.33 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide is sourced from PubChem (CID 90085874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).