3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole

C18H18ClN3O3S — CID 90624423

IUPAC3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-4-3-5-15(12-14)21-8-10-22(11-9-21)26(23,24)13-17-16-6-1-2-7-18(16)25-20-17/h1-7,12H,8-11,13H2
InChIKeyKOCAESKZRWHPDJ-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.13
Rot. Bonds4

About 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole

3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole (PubChem CID 90624423) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
PubChem CID90624423
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O3S/c19-14-4-3-5-15(12-14)21-8-10-22(11-9-21)26(23,24)13-17-16-6-1-2-7-18(16)25-20-17/h1-7,12H,8-11,13H2
InChIKeyKOCAESKZRWHPDJ-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90629996
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 99822723
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 126893892
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole (CID 90624423) is 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is KOCAESKZRWHPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c19-14-4-3-5-15(12-14)21-8-10-22(11-9-21)26(23,24)13-17-16-6-1-2-7-18(16)25-20-17/h1-7,12H,8-11,13H2.
What are the key properties of 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole?
3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 391.88 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 90624423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).