(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine

C19H20F2N2O6S2 — CID 25243736

IUPAC(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O6S2/c1-13-12-22(30(24,25)14-5-6-17-18(11-14)29-10-9-28-17)7-8-23(13)31(26,27)19-15(20)3-2-4-16(19)21/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1
InChIKeyLPMSEYYMXZLHBX-ZDUSSCGKSA-N
MW474.51 g/mol
LogP1.82
Rot. Bonds4

About (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine

(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine (PubChem CID 25243736) has the molecular formula C19H20F2N2O6S2 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
PubChem CID25243736
Molecular FormulaC19H20F2N2O6S2
Molecular Weight474.51 g/mol
Exact Mass474.07
IUPAC Name(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O6S2/c1-13-12-22(30(24,25)14-5-6-17-18(11-14)29-10-9-28-17)7-8-23(13)31(26,27)19-15(20)3-2-4-16(19)21/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1
InChIKeyLPMSEYYMXZLHBX-ZDUSSCGKSA-N
XLogP1.82
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine?
The IUPAC name of (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine (CID 25243736) is (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCN1S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine?
The InChIKey is LPMSEYYMXZLHBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F2N2O6S2/c1-13-12-22(30(24,25)14-5-6-17-18(11-14)29-10-9-28-17)7-8-23(13)31(26,27)19-15(20)3-2-4-16(19)21/h2-6,11,13H,7-10,12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine?
(2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine has a molecular weight of 474.51 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-difluorophenyl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-methylpiperazine is sourced from PubChem (CID 25243736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).