N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H28N4O4S — CID 86296712

IUPACN-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1
InChIInChI=1S/C28H28N4O4S/c1-20-5-2-8-24(30-20)19-28(34)14-17-32(18-15-28)27(33)22-10-12-23(13-11-22)31-37(35,36)25-9-3-6-21-7-4-16-29-26(21)25/h2-13,16,31,34H,14-15,17-19H2,1H3
InChIKeyBTFIVWBBNBLLRV-UHFFFAOYSA-N
MW516.62 g/mol
LogP3.95
Rot. Bonds6

About N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86296712) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86296712
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1
InChIInChI=1S/C28H28N4O4S/c1-20-5-2-8-24(30-20)19-28(34)14-17-32(18-15-28)27(33)22-10-12-23(13-11-22)31-37(35,36)25-9-3-6-21-7-4-16-29-26(21)25/h2-13,16,31,34H,14-15,17-19H2,1H3
InChIKeyBTFIVWBBNBLLRV-UHFFFAOYSA-N
XLogP3.95
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.95
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-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86296712) is N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is Cc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)n1.
What is the InChIKey of N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BTFIVWBBNBLLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-20-5-2-8-24(30-20)19-28(34)14-17-32(18-15-28)27(33)22-10-12-23(13-11-22)31-37(35,36)25-9-3-6-21-7-4-16-29-26(21)25/h2-13,16,31,34H,14-15,17-19H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 516.62 g/mol, XLogP of 3.95, 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-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86296712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).