1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

C16H15BrN2O5S2 — CID 55819181

IUPAC1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H15BrN2O5S2/c17-13-4-5-14(25-13)26(21,22)19-8-6-18(7-9-19)16(20)11-2-1-3-12-15(11)24-10-23-12/h1-5H,6-10H2
InChIKeyGHTNXDAYUNMIEW-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.39
Rot. Bonds3

About 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone

1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (PubChem CID 55819181) has the molecular formula C16H15BrN2O5S2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
PubChem CID55819181
Molecular FormulaC16H15BrN2O5S2
Molecular Weight459.34 g/mol
Exact Mass457.96
IUPAC Name1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H15BrN2O5S2/c17-13-4-5-14(25-13)26(21,22)19-8-6-18(7-9-19)16(20)11-2-1-3-12-15(11)24-10-23-12/h1-5H,6-10H2
InChIKeyGHTNXDAYUNMIEW-UHFFFAOYSA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-[(2R,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-yl]methanone
CID 41322133
1,3-benzodioxol-4-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55837113
5-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55837251
1,3-benzodioxol-4-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 55819480
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 112766465
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylindol-3-yl)methanone
CID 32581697
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167971537
[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55836982
N-(2-bromophenyl)-4-(5-bromothiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 17217969
1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9298446

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone (CID 55819181) is 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is O=C(c1cccc2c1OCO2)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is GHTNXDAYUNMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S2/c17-13-4-5-14(25-13)26(21,22)19-8-6-18(7-9-19)16(20)11-2-1-3-12-15(11)24-10-23-12/h1-5H,6-10H2.
What are the key properties of 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 459.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 55819181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).