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

C29H29N3O5S — CID 86297697

IUPACN-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H29N3O5S/c1-37-25-8-2-5-21(19-25)20-29(34)14-17-32(18-15-29)28(33)23-10-12-24(13-11-23)31-38(35,36)26-9-3-6-22-7-4-16-30-27(22)26/h2-13,16,19,31,34H,14-15,17-18,20H2,1H3
InChIKeyZCLSLUVGOQNYAX-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.25
Rot. Bonds7

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

N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86297697) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86297697
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC NameN-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H29N3O5S/c1-37-25-8-2-5-21(19-25)20-29(34)14-17-32(18-15-29)28(33)23-10-12-24(13-11-23)31-38(35,36)26-9-3-6-22-7-4-16-30-27(22)26/h2-13,16,19,31,34H,14-15,17-18,20H2,1H3
InChIKeyZCLSLUVGOQNYAX-UHFFFAOYSA-N
XLogP4.25
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.25
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)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86297697) is N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1cccc(CC2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is ZCLSLUVGOQNYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-37-25-8-2-5-21(19-25)20-29(34)14-17-32(18-15-29)28(33)23-10-12-24(13-11-23)31-38(35,36)26-9-3-6-22-7-4-16-30-27(22)26/h2-13,16,19,31,34H,14-15,17-18,20H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 531.63 g/mol, XLogP of 4.25, 7 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)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86297697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).