4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one

C18H16F2N2O7S2 — CID 25243737

IUPAC4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16F2N2O7S2/c19-13-2-1-3-14(20)18(13)31(26,27)21-6-7-22(17(23)11-21)30(24,25)12-4-5-15-16(10-12)29-9-8-28-15/h1-5,10H,6-9,11H2
InChIKeyIHBUTPJJLSNPKF-UHFFFAOYSA-N
MW474.46 g/mol
LogP0.96
Rot. Bonds4

About 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one

4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one (PubChem CID 25243737) has the molecular formula C18H16F2N2O7S2 and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
PubChem CID25243737
Molecular FormulaC18H16F2N2O7S2
Molecular Weight474.46 g/mol
Exact Mass474.04
IUPAC Name4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16F2N2O7S2/c19-13-2-1-3-14(20)18(13)31(26,27)21-6-7-22(17(23)11-21)30(24,25)12-4-5-15-16(10-12)29-9-8-28-15/h1-5,10H,6-9,11H2
InChIKeyIHBUTPJJLSNPKF-UHFFFAOYSA-N
XLogP0.96
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 650361
CID 650361
CID 25210493
CID 25210493
CID 25243730
CID 25243730
CID 2455954
CID 2455954
CID 3457818
CID 3457818
CID 644661
CID 644661
CID 2460181
CID 2460181
CID 24420500
CID 24420500
CID 25243709
CID 25243709
CID 25243710
CID 25243710
CID 25243713
CID 25243713
CID 25243714
CID 25243714

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one?
The IUPAC name of 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one (CID 25243737) is 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one.
What is the SMILES notation for 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one?
The canonical SMILES for 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one is O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one?
The InChIKey is IHBUTPJJLSNPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O7S2/c19-13-2-1-3-14(20)18(13)31(26,27)21-6-7-22(17(23)11-21)30(24,25)12-4-5-15-16(10-12)29-9-8-28-15/h1-5,10H,6-9,11H2.
What are the key properties of 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one?
4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one has a molecular weight of 474.46 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)sulfonyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-2-one is sourced from PubChem (CID 25243737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).