phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate

C19H20N2O6S — CID 9116146

IUPACphenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H20N2O6S/c22-19(27-15-4-2-1-3-5-15)20-8-10-21(11-9-20)28(23,24)16-6-7-17-18(14-16)26-13-12-25-17/h1-7,14H,8-13H2
InChIKeyWRLKVPZXKTWEQP-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.96
Rot. Bonds3

About phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate

phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate (PubChem CID 9116146) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
PubChem CID9116146
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Namephenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H20N2O6S/c22-19(27-15-4-2-1-3-5-15)20-8-10-21(11-9-20)28(23,24)16-6-7-17-18(14-16)26-13-12-25-17/h1-7,14H,8-13H2
InChIKeyWRLKVPZXKTWEQP-UHFFFAOYSA-N
XLogP1.96
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenoxypiperidine
CID 110396758
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 167931457
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 24569352
phenyl 4-(3-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799319
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate (CID 9116146) is phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate?
The InChIKey is WRLKVPZXKTWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-19(27-15-4-2-1-3-5-15)20-8-10-21(11-9-20)28(23,24)16-6-7-17-18(14-16)26-13-12-25-17/h1-7,14H,8-13H2.
What are the key properties of phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate?
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 9116146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).