6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

C19H21F2N3O5S2 — CID 25243718

IUPAC6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIInChI=1S/C19H21F2N3O5S2/c1-22-11-12-29-18-6-5-14(13-17(18)22)30(25,26)23-7-9-24(10-8-23)31(27,28)19-15(20)3-2-4-16(19)21/h2-6,13H,7-12H2,1H3
InChIKeyDXQBRDXSUQRLIU-UHFFFAOYSA-N
MW473.52 g/mol
LogP1.49
Rot. Bonds4

About 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine

6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 25243718) has the molecular formula C19H21F2N3O5S2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID25243718
Molecular FormulaC19H21F2N3O5S2
Molecular Weight473.52 g/mol
Exact Mass473.09
IUPAC Name6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21
InChIInChI=1S/C19H21F2N3O5S2/c1-22-11-12-29-18-6-5-14(13-17(18)22)30(25,26)23-7-9-24(10-8-23)31(27,28)19-15(20)3-2-4-16(19)21/h2-6,13H,7-12H2,1H3
InChIKeyDXQBRDXSUQRLIU-UHFFFAOYSA-N
XLogP1.49
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 25243718) is 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)cc21.
What is the InChIKey of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is DXQBRDXSUQRLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S2/c1-22-11-12-29-18-6-5-14(13-17(18)22)30(25,26)23-7-9-24(10-8-23)31(27,28)19-15(20)3-2-4-16(19)21/h2-6,13H,7-12H2,1H3.
What are the key properties of 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine?
6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 473.52 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 25243718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).