3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C18H22BrN3O3S — CID 86901886

IUPAC3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C18H22BrN3O3S/c19-14-4-3-5-15(12-14)26(23,24)22-10-8-21(9-11-22)13-17-16-6-1-2-7-18(16)25-20-17/h3-5,12H,1-2,6-11,13H2
InChIKeyAUILLEIUXRJYJH-UHFFFAOYSA-N
MW440.36 g/mol
LogP2.82
Rot. Bonds4

About 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86901886) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86901886
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Name3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESO=S(=O)(c1cccc(Br)c1)N1CCN(Cc2noc3c2CCCC3)CC1
InChIInChI=1S/C18H22BrN3O3S/c19-14-4-3-5-15(12-14)26(23,24)22-10-8-21(9-11-22)13-17-16-6-1-2-7-18(16)25-20-17/h3-5,12H,1-2,6-11,13H2
InChIKeyAUILLEIUXRJYJH-UHFFFAOYSA-N
XLogP2.82
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901871
3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901903
3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901895
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901874
5-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 18167609
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34691733
4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 27218772
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
1-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 2663775
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
2-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 43013082

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86901886) is 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2noc3c2CCCC3)CC1.
What is the InChIKey of 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is AUILLEIUXRJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c19-14-4-3-5-15(12-14)26(23,24)22-10-8-21(9-11-22)13-17-16-6-1-2-7-18(16)25-20-17/h3-5,12H,1-2,6-11,13H2.
What are the key properties of 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 440.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86901886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).