[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

C23H25N3O6S — CID 91022651

IUPAC[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCOc1ccc(CCNCc2ccc(Oc3ccc(C(=O)NCS(=O)(=O)O)nc3)cc2)cc1
InChIInChI=1S/C23H25N3O6S/c1-31-19-6-2-17(3-7-19)12-13-24-14-18-4-8-20(9-5-18)32-21-10-11-22(25-15-21)23(27)26-16-33(28,29)30/h2-11,15,24H,12-14,16H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyIEQVCEVLFSGYSB-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.79
Rot. Bonds11

About [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (PubChem CID 91022651) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
PubChem CID91022651
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCOc1ccc(CCNCc2ccc(Oc3ccc(C(=O)NCS(=O)(=O)O)nc3)cc2)cc1
InChIInChI=1S/C23H25N3O6S/c1-31-19-6-2-17(3-7-19)12-13-24-14-18-4-8-20(9-5-18)32-21-10-11-22(25-15-21)23(27)26-16-33(28,29)30/h2-11,15,24H,12-14,16H2,1H3,(H,26,27)(H,28,29,30)
InChIKeyIEQVCEVLFSGYSB-UHFFFAOYSA-N
XLogP2.79
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90867510
[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90730855
[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90982273
5-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109190458
N-[(4-methoxyphenyl)methyl]-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190354
5-amino-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 81320128
5-[(4-methoxyphenyl)methylamino]-N-propylpyridine-2-carboxamide
CID 109179073
N-butyl-5-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109180664
N-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109192362
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022424
5-[2-(4-methoxyphenyl)ethylamino]-N-prop-2-enylpyridine-2-carboxamide
CID 109180272

Frequently Asked Questions

What is the IUPAC name of [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (CID 91022651) is [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is COc1ccc(CCNCc2ccc(Oc3ccc(C(=O)NCS(=O)(=O)O)nc3)cc2)cc1.
What is the InChIKey of [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The InChIKey is IEQVCEVLFSGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-31-19-6-2-17(3-7-19)12-13-24-14-18-4-8-20(9-5-18)32-21-10-11-22(25-15-21)23(27)26-16-33(28,29)30/h2-11,15,24H,12-14,16H2,1H3,(H,26,27)(H,28,29,30).
What are the key properties of [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid has a molecular weight of 471.54 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 91022651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).