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

C27H26N4O4S — CID 90419052

IUPACN-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1
InChIInChI=1S/C27H26N4O4S/c32-26(31-16-12-27(33,13-17-31)18-20-4-2-14-28-19-20)22-8-10-23(11-9-22)30-36(34,35)24-7-1-5-21-6-3-15-29-25(21)24/h1-11,14-15,19,30,33H,12-13,16-18H2
InChIKeySWCGPGRSTYISQV-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.64
Rot. Bonds6

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

N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90419052) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90419052
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1
InChIInChI=1S/C27H26N4O4S/c32-26(31-16-12-27(33,13-17-31)18-20-4-2-14-28-19-20)22-8-10-23(11-9-22)30-36(34,35)24-7-1-5-21-6-3-15-29-25(21)24/h1-11,14-15,19,30,33H,12-13,16-18H2
InChIKeySWCGPGRSTYISQV-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-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90419052) is N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is SWCGPGRSTYISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-26(31-16-12-27(33,13-17-31)18-20-4-2-14-28-19-20)22-8-10-23(11-9-22)30-36(34,35)24-7-1-5-21-6-3-15-29-25(21)24/h1-11,14-15,19,30,33H,12-13,16-18H2.
What are the key properties of N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-(pyridin-3-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-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90419052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).