N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H27N3O5S — CID 90447564

IUPACN-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C28H27N3O5S/c1-36-24-8-3-7-22(19-24)28(33)14-17-31(18-15-28)27(32)21-10-12-23(13-11-21)30-37(34,35)25-9-2-5-20-6-4-16-29-26(20)25/h2-13,16,19,30,33H,14-15,17-18H2,1H3
InChIKeyPCSLLKFODGRCBO-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90447564) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90447564
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC NameN-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C28H27N3O5S/c1-36-24-8-3-7-22(19-24)28(33)14-17-31(18-15-28)27(32)21-10-12-23(13-11-21)30-37(34,35)25-9-2-5-20-6-4-16-29-26(20)25/h2-13,16,19,30,33H,14-15,17-18H2,1H3
InChIKeyPCSLLKFODGRCBO-UHFFFAOYSA-N
XLogP4.17
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90447564) is N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cccc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is PCSLLKFODGRCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-36-24-8-3-7-22(19-24)28(33)14-17-31(18-15-28)27(32)21-10-12-23(13-11-21)30-37(34,35)25-9-2-5-20-6-4-16-29-26(20)25/h2-13,16,19,30,33H,14-15,17-18H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 517.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90447564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).