(2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine

C15H15FN2O4S — CID 99844466

IUPAC(2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C)Oc3c(F)cccc32)cn1
InChIInChI=1S/C15H15FN2O4S/c1-10-9-18(13-5-3-4-12(16)15(13)22-10)23(19,20)11-6-7-14(21-2)17-8-11/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyBCLYPIDAKSUCHJ-JTQLQIEISA-N
MW338.36 g/mol
LogP2.21
Rot. Bonds3

About (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine

(2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 99844466) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID99844466
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name(2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C)Oc3c(F)cccc32)cn1
InChIInChI=1S/C15H15FN2O4S/c1-10-9-18(13-5-3-4-12(16)15(13)22-10)23(19,20)11-6-7-14(21-2)17-8-11/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeyBCLYPIDAKSUCHJ-JTQLQIEISA-N
XLogP2.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine (CID 99844466) is (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine is COc1ccc(S(=O)(=O)N2C[C@H](C)Oc3c(F)cccc32)cn1.
What is the InChIKey of (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BCLYPIDAKSUCHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-10-9-18(13-5-3-4-12(16)15(13)22-10)23(19,20)11-6-7-14(21-2)17-8-11/h3-8,10H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine?
(2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 338.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-fluoro-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 99844466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).