3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole

C18H18ClN3O3S — CID 46379731

IUPAC3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-5-7-15(8-6-14)26(23,24)22-11-9-21(10-12-22)13-17-16-3-1-2-4-18(16)25-20-17/h1-8H,9-13H2
InChIKeyBGYZSECEZPUPOD-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.99
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole

3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 46379731) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID46379731
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2noc3ccccc23)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-5-7-15(8-6-14)26(23,24)22-11-9-21(10-12-22)13-17-16-3-1-2-4-18(16)25-20-17/h1-8H,9-13H2
InChIKeyBGYZSECEZPUPOD-UHFFFAOYSA-N
XLogP2.99
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole
CID 46379757
3-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methyl]-1,2-benzoxazole
CID 20972280
1-[(2-bromophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 1122511
1-(4-chlorophenyl)sulfonyl-4-[(5-chlorothiophen-2-yl)methyl]piperazine
CID 9301421
2-(1,2-benzoxazol-3-yl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9068927
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
1-(4-chlorophenyl)sulfonyl-4-[(3-chloro-4-pyridinyl)methyl]piperazine
CID 126766793
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 22197062
2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 26313079
2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9326726
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90624423
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole (CID 46379731) is 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole is O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2noc3ccccc23)CC1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is BGYZSECEZPUPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c19-14-5-7-15(8-6-14)26(23,24)22-11-9-21(10-12-22)13-17-16-3-1-2-4-18(16)25-20-17/h1-8H,9-13H2.
What are the key properties of 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole?
3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 391.88 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 46379731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).