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

C22H25N3O3S — CID 42514082

IUPACN-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12
InChIInChI=1S/C22H25N3O3S/c26-20-10-2-1-7-19(20)16-25-13-5-6-17(15-25)14-24-29(27,28)21-11-3-8-18-9-4-12-23-22(18)21/h1-4,7-12,17,24,26H,5-6,13-16H2/t17-/m0/s1
InChIKeyIZMNSMJCBJJSCO-KRWDZBQOSA-N
MW411.53 g/mol
LogP3.13
Rot. Bonds6

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

N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide (PubChem CID 42514082) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
PubChem CID42514082
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12
InChIInChI=1S/C22H25N3O3S/c26-20-10-2-1-7-19(20)16-25-13-5-6-17(15-25)14-24-29(27,28)21-11-3-8-18-9-4-12-23-22(18)21/h1-4,7-12,17,24,26H,5-6,13-16H2/t17-/m0/s1
InChIKeyIZMNSMJCBJJSCO-KRWDZBQOSA-N
XLogP3.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 45178644
N-[[1-(2,2-dimethylpropyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 45210111
N-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 72878212
N-[[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide
CID 42193690
N-[[(3R)-1-[(8-methylquinolin-5-yl)methyl]piperidin-3-yl]methyl]methanesulfonamide
CID 95218558
N-methyl-1-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanamine
CID 119960917
N-cycloheptyl-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 20880566
N-[[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]methyl]quinoline-8-sulfonamide
CID 72717929
1-(quinolin-8-ylmethyl)piperidine-3-carboxylic acid
CID 43440675
N-[[(2S)-oxolan-2-yl]methyl]quinoline-8-sulfonamide
CID 704975
N-[(2-chlorophenyl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
CID 45192488
1-[1-(quinolin-8-ylmethyl)piperidin-3-yl]ethanone
CID 63845455

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide (CID 42514082) is N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide is O=S(=O)(NC[C@@H]1CCCN(Cc2ccccc2O)C1)c1cccc2cccnc12.
What is the InChIKey of N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
The InChIKey is IZMNSMJCBJJSCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20-10-2-1-7-19(20)16-25-13-5-6-17(15-25)14-24-29(27,28)21-11-3-8-18-9-4-12-23-22(18)21/h1-4,7-12,17,24,26H,5-6,13-16H2/t17-/m0/s1.
What are the key properties of N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide?
N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide has a molecular weight of 411.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(2-hydroxyphenyl)methyl]piperidin-3-yl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 42514082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).