1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

C21H23BrN2O5S — CID 16574539

IUPAC1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H23BrN2O5S/c22-17-3-1-2-4-20(17)30(26,27)24-11-9-23(10-12-24)21(25)8-6-16-5-7-18-19(15-16)29-14-13-28-18/h1-5,7,15H,6,8-14H2
InChIKeyMVOVQNQZZFAHFU-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.69
Rot. Bonds5

About 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (PubChem CID 16574539) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
PubChem CID16574539
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H23BrN2O5S/c22-17-3-1-2-4-20(17)30(26,27)24-11-9-23(10-12-24)21(25)8-6-16-5-7-18-19(15-16)29-14-13-28-18/h1-5,7,15H,6,8-14H2
InChIKeyMVOVQNQZZFAHFU-UHFFFAOYSA-N
XLogP2.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 55360032
[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55476348
N-benzyl-2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperazin-1-yl]acetamide
CID 16603881
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 9429456
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 86945383
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26978756

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The IUPAC name of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (CID 16574539) is 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is O=C(CCc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The InChIKey is MVOVQNQZZFAHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c22-17-3-1-2-4-20(17)30(26,27)24-11-9-23(10-12-24)21(25)8-6-16-5-7-18-19(15-16)29-14-13-28-18/h1-5,7,15H,6,8-14H2.
What are the key properties of 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one has a molecular weight of 495.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is sourced from PubChem (CID 16574539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).