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

C27H26N4O4S — CID 86296107

IUPACN-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccn2)CC1
InChIInChI=1S/C27H26N4O4S/c32-26(31-17-13-27(33,14-18-31)19-23-7-1-2-15-28-23)21-9-11-22(12-10-21)30-36(34,35)24-8-3-5-20-6-4-16-29-25(20)24/h1-12,15-16,30,33H,13-14,17-19H2
InChIKeyVAEKNZFGIDXEMW-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.64
Rot. Bonds6

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

N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86296107) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86296107
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccn2)CC1
InChIInChI=1S/C27H26N4O4S/c32-26(31-17-13-27(33,14-18-31)19-23-7-1-2-15-28-23)21-9-11-22(12-10-21)30-36(34,35)24-8-3-5-20-6-4-16-29-25(20)24/h1-12,15-16,30,33H,13-14,17-19H2
InChIKeyVAEKNZFGIDXEMW-UHFFFAOYSA-N
XLogP3.64
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.64
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-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86296107) is N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2ccccn2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is VAEKNZFGIDXEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-26(31-17-13-27(33,14-18-31)19-23-7-1-2-15-28-23)21-9-11-22(12-10-21)30-36(34,35)24-8-3-5-20-6-4-16-29-25(20)24/h1-12,15-16,30,33H,13-14,17-19H2.
What are the key properties of N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 502.60 g/mol, XLogP of 3.64, 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-(pyridin-2-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86296107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).