1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol

C26H27N3O6S2 — CID 25072094

IUPAC1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol
SMILESCCOc1ccc(Sc2ccc(S(=O)(=O)N3CCC(O)(c4ccc(OC)cc4)CC3)c3nonc23)cc1
InChIInChI=1S/C26H27N3O6S2/c1-3-34-20-8-10-21(11-9-20)36-22-12-13-23(25-24(22)27-35-28-25)37(31,32)29-16-14-26(30,15-17-29)18-4-6-19(33-2)7-5-18/h4-13,30H,3,14-17H2,1-2H3
InChIKeyDFEGPXTVMCZAGQ-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.45
Rot. Bonds8

About 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol

1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol (PubChem CID 25072094) has the molecular formula C26H27N3O6S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol
PubChem CID25072094
Molecular FormulaC26H27N3O6S2
Molecular Weight541.65 g/mol
Exact Mass541.13
IUPAC Name1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol
SMILESCCOc1ccc(Sc2ccc(S(=O)(=O)N3CCC(O)(c4ccc(OC)cc4)CC3)c3nonc23)cc1
InChIInChI=1S/C26H27N3O6S2/c1-3-34-20-8-10-21(11-9-20)36-22-12-13-23(25-24(22)27-35-28-25)37(31,32)29-16-14-26(30,15-17-29)18-4-6-19(33-2)7-5-18/h4-13,30H,3,14-17H2,1-2H3
InChIKeyDFEGPXTVMCZAGQ-UHFFFAOYSA-N
XLogP4.45
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
CID 145477633
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-7-(3-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazole
CID 25071472
4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
CID 69190519
4-(4-methoxyphenyl)sulfanyl-N-piperidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 145477660
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
2-[4-(4-hydroxy-1-naphthalen-1-ylsulfonylpiperidin-4-yl)phenoxy]acetic acid
CID 139619035
3-[1-(4-chlorophenyl)cyclopropyl]-5-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384897
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(2-amino-4-methoxyphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096099
1-(4-ethoxyphenyl)-4-methylcyclohexan-1-ol
CID 62788999
ethyl formate;1-(4-methoxyphenyl)cyclobutan-1-ol
CID 174816439
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473952

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol?
The IUPAC name of 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol (CID 25072094) is 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol?
The canonical SMILES for 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol is CCOc1ccc(Sc2ccc(S(=O)(=O)N3CCC(O)(c4ccc(OC)cc4)CC3)c3nonc23)cc1.
What is the InChIKey of 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol?
The InChIKey is DFEGPXTVMCZAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S2/c1-3-34-20-8-10-21(11-9-20)36-22-12-13-23(25-24(22)27-35-28-25)37(31,32)29-16-14-26(30,15-17-29)18-4-6-19(33-2)7-5-18/h4-13,30H,3,14-17H2,1-2H3.
What are the key properties of 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol?
1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol has a molecular weight of 541.65 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol is sourced from PubChem (CID 25072094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).