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

C29H29N3O5S — CID 86297892

IUPACN-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H29N3O5S/c1-37-25-9-3-2-6-23(25)20-29(34)15-18-32(19-16-29)28(33)22-11-13-24(14-12-22)31-38(35,36)26-10-4-7-21-8-5-17-30-27(21)26/h2-14,17,31,34H,15-16,18-20H2,1H3
InChIKeyVBZFCIDTLVNLDA-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.25
Rot. Bonds7

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

N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86297892) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86297892
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC NameN-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCOc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C29H29N3O5S/c1-37-25-9-3-2-6-23(25)20-29(34)15-18-32(19-16-29)28(33)22-11-13-24(14-12-22)31-38(35,36)26-10-4-7-21-8-5-17-30-27(21)26/h2-14,17,31,34H,15-16,18-20H2,1H3
InChIKeyVBZFCIDTLVNLDA-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-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86297892) is N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccccc1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is VBZFCIDTLVNLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-37-25-9-3-2-6-23(25)20-29(34)15-18-32(19-16-29)28(33)22-11-13-24(14-12-22)31-38(35,36)26-10-4-7-21-8-5-17-30-27(21)26/h2-14,17,31,34H,15-16,18-20H2,1H3.
What are the key properties of N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-hydroxy-4-[(2-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-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86297892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).