N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H27N3O5S — CID 86296900

IUPACN-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H27N3O5S/c1-36-24-9-3-2-8-23(24)28(33)15-18-31(19-16-28)27(32)21-11-13-22(14-12-21)30-37(34,35)25-10-4-6-20-7-5-17-29-26(20)25/h2-14,17,30,33H,15-16,18-19H2,1H3
InChIKeyPHFRGDHFDVEEPY-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.17
Rot. Bonds6

About N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86296900) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86296900
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC NameN-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H27N3O5S/c1-36-24-9-3-2-8-23(24)28(33)15-18-31(19-16-28)27(32)21-11-13-22(14-12-21)30-37(34,35)25-10-4-6-20-7-5-17-29-26(20)25/h2-14,17,30,33H,15-16,18-19H2,1H3
InChIKeyPHFRGDHFDVEEPY-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-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86296900) is N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is PHFRGDHFDVEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-36-24-9-3-2-8-23(24)28(33)15-18-31(19-16-28)27(32)21-11-13-22(14-12-21)30-37(34,35)25-10-4-6-20-7-5-17-29-26(20)25/h2-14,17,30,33H,15-16,18-19H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-(2-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-(2-methoxyphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86296900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).