4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol

C26H21ClN4O4S2 — CID 69190519

IUPAC4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
SMILESO=S(=O)(c1ccc(Sc2cccc3cccnc23)c2nonc12)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C26H21ClN4O4S2/c27-19-8-2-1-7-18(19)26(32)12-15-31(16-13-26)37(33,34)22-11-10-21(24-25(22)30-35-29-24)36-20-9-3-5-17-6-4-14-28-23(17)20/h1-11,14,32H,12-13,15-16H2
InChIKeyPSAFETACFXPDMI-UHFFFAOYSA-N
MW553.07 g/mol
LogP5.25
Rot. Bonds5

About 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol

4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol (PubChem CID 69190519) has the molecular formula C26H21ClN4O4S2 and a molecular weight of 553.07 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
PubChem CID69190519
Molecular FormulaC26H21ClN4O4S2
Molecular Weight553.07 g/mol
Exact Mass552.07
IUPAC Name4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
SMILESO=S(=O)(c1ccc(Sc2cccc3cccnc23)c2nonc12)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C26H21ClN4O4S2/c27-19-8-2-1-7-18(19)26(32)12-15-31(16-13-26)37(33,34)22-11-10-21(24-25(22)30-35-29-24)36-20-9-3-5-17-6-4-14-28-23(17)20/h1-11,14,32H,12-13,15-16H2
InChIKeyPSAFETACFXPDMI-UHFFFAOYSA-N
XLogP5.25
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
The IUPAC name of 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol (CID 69190519) is 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol.
What is the SMILES notation for 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
The canonical SMILES for 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol is O=S(=O)(c1ccc(Sc2cccc3cccnc23)c2nonc12)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
The InChIKey is PSAFETACFXPDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4S2/c27-19-8-2-1-7-18(19)26(32)12-15-31(16-13-26)37(33,34)22-11-10-21(24-25(22)30-35-29-24)36-20-9-3-5-17-6-4-14-28-23(17)20/h1-11,14,32H,12-13,15-16H2.
What are the key properties of 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol has a molecular weight of 553.07 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol is sourced from PubChem (CID 69190519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).