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

C27H24N4O4S2 — CID 145477633

IUPAC4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(S(=O)(=O)c3ccc(Sc4cccc5cccnc45)c4nonc34)CC2)cc1
InChIInChI=1S/C27H24N4O4S2/c1-18-7-9-20(10-8-18)27(32)13-16-31(17-14-27)37(33,34)23-12-11-22(25-26(23)30-35-29-25)36-21-6-2-4-19-5-3-15-28-24(19)21/h2-12,15,32H,13-14,16-17H2,1H3
InChIKeyUFLCDMYUBVRLTH-UHFFFAOYSA-N
MW532.65 g/mol
LogP4.90
Rot. Bonds5

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

4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol (PubChem CID 145477633) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
PubChem CID145477633
Molecular FormulaC27H24N4O4S2
Molecular Weight532.65 g/mol
Exact Mass532.12
IUPAC Name4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
SMILESCc1ccc(C2(O)CCN(S(=O)(=O)c3ccc(Sc4cccc5cccnc45)c4nonc34)CC2)cc1
InChIInChI=1S/C27H24N4O4S2/c1-18-7-9-20(10-8-18)27(32)13-16-31(17-14-27)37(33,34)23-12-11-22(25-26(23)30-35-29-25)36-21-6-2-4-19-5-3-15-28-24(19)21/h2-12,15,32H,13-14,16-17H2,1H3
InChIKeyUFLCDMYUBVRLTH-UHFFFAOYSA-N
XLogP4.90
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol with MolForge

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Related Compounds

4-(2-chlorophenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
CID 69190519
4-(4-chlorophenyl)-1-[(7-quinolin-8-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol
CID 69189284
1-[[7-(4-ethoxyphenyl)sulfanyl-2,1,3-benzoxadiazol-4-yl]sulfonyl]-4-(4-methoxyphenyl)piperidin-4-ol
CID 25072094
8-quinolin-8-ylsulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 22772866
8-(4-methyl-4-phenylpiperidin-1-yl)sulfonylquinoline
CID 18338372
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
4,8-bis(quinolin-8-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 46198949
8-piperidin-1-ylsulfonylquinoline
CID 768759
8-sulfosulfanylquinoline
CID 175491006
4-(4-methylphenyl)-1-pyrimidin-2-ylpiperidin-4-ol
CID 95811440
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-ol
CID 129472857
N-[2-[methyl-[1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfanyl]piperidin-4-yl]amino]phenyl]formamide
CID 145477587

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
The IUPAC name of 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol (CID 145477633) is 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
The canonical SMILES for 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol is Cc1ccc(C2(O)CCN(S(=O)(=O)c3ccc(Sc4cccc5cccnc45)c4nonc34)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
The InChIKey is UFLCDMYUBVRLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-18-7-9-20(10-8-18)27(32)13-16-31(17-14-27)37(33,34)23-12-11-22(25-26(23)30-35-29-25)36-21-6-2-4-19-5-3-15-28-24(19)21/h2-12,15,32H,13-14,16-17H2,1H3.
What are the key properties of 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol?
4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol has a molecular weight of 532.65 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-[(7-quinolin-8-ylsulfanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-4-ol is sourced from PubChem (CID 145477633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).