N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide

C23H27N3O4S — CID 25035188

IUPACN-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc12
InChIInChI=1S/C23H27N3O4S/c27-14-15-30-21-10-8-18(9-11-21)16-26-13-3-6-20(17-26)25-31(28,29)22-7-1-4-19-5-2-12-24-23(19)22/h1-2,4-5,7-12,20,25,27H,3,6,13-17H2/t20-/m1/s1
InChIKeyZWVACULNZPCZHE-HXUWFJFHSA-N
MW441.55 g/mol
LogP2.55
Rot. Bonds8

About N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide

N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide (PubChem CID 25035188) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide
PubChem CID25035188
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide
SMILESO=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc12
InChIInChI=1S/C23H27N3O4S/c27-14-15-30-21-10-8-18(9-11-21)16-26-13-3-6-20(17-26)25-31(28,29)22-7-1-4-19-5-2-12-24-23(19)22/h1-2,4-5,7-12,20,25,27H,3,6,13-17H2/t20-/m1/s1
InChIKeyZWVACULNZPCZHE-HXUWFJFHSA-N
XLogP2.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide (CID 25035188) is N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide is O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc12.
What is the InChIKey of N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide?
The InChIKey is ZWVACULNZPCZHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-14-15-30-21-10-8-18(9-11-21)16-26-13-3-6-20(17-26)25-31(28,29)22-7-1-4-19-5-2-12-24-23(19)22/h1-2,4-5,7-12,20,25,27H,3,6,13-17H2/t20-/m1/s1.
What are the key properties of N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide?
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide has a molecular weight of 441.55 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 25035188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).