(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine

C20H24N2O5S — CID 171385306

IUPAC(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN[C@H](C)C2)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O5S/c1-14-13-22(8-7-21-14)28(23,24)16-4-5-17(19(12-16)25-2)15-3-6-18-20(11-15)27-10-9-26-18/h3-6,11-12,14,21H,7-10,13H2,1-2H3/t14-/m1/s1
InChIKeyTXFFPMAGXSDRMB-CQSZACIVSA-N
MW404.49 g/mol
LogP2.12
Rot. Bonds4

About (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine

(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine (PubChem CID 171385306) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine
PubChem CID171385306
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN[C@H](C)C2)ccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H24N2O5S/c1-14-13-22(8-7-21-14)28(23,24)16-4-5-17(19(12-16)25-2)15-3-6-18-20(11-15)27-10-9-26-18/h3-6,11-12,14,21H,7-10,13H2,1-2H3/t14-/m1/s1
InChIKeyTXFFPMAGXSDRMB-CQSZACIVSA-N
XLogP2.12
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine
CID 171914406
4-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine;hydrochloride
CID 119981794
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982158
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpiperazine
CID 65449942
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine?
The IUPAC name of (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine (CID 171385306) is (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine?
The canonical SMILES for (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine is COc1cc(S(=O)(=O)N2CCN[C@H](C)C2)ccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine?
The InChIKey is TXFFPMAGXSDRMB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14-13-22(8-7-21-14)28(23,24)16-4-5-17(19(12-16)25-2)15-3-6-18-20(11-15)27-10-9-26-18/h3-6,11-12,14,21H,7-10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine?
(3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine has a molecular weight of 404.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxyphenyl]sulfonyl-3-methylpiperazine is sourced from PubChem (CID 171385306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).