[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid

C20H27N3O6S — CID 87559416

IUPAC[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCC(C)C)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1
InChIInChI=1S/C20H27N3O6S/c1-14(2)8-9-21-11-15-4-6-17(18(10-15)28-3)29-19-7-5-16(12-22-19)20(24)23-13-30(25,26)27/h4-7,10,12,14,21H,8-9,11,13H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyJNEUJMQCZGEENR-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.59
Rot. Bonds11

About [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid

[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid (PubChem CID 87559416) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
PubChem CID87559416
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
SMILESCOc1cc(CNCCC(C)C)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1
InChIInChI=1S/C20H27N3O6S/c1-14(2)8-9-21-11-15-4-6-17(18(10-15)28-3)29-19-7-5-16(12-22-19)20(24)23-13-30(25,26)27/h4-7,10,12,14,21H,8-9,11,13H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyJNEUJMQCZGEENR-UHFFFAOYSA-N
XLogP2.59
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.59
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'}

Analyze [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90705192
[[6-[2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90748819
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
CID 87560034
N-ethyl-6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide
CID 59729960
[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90730855
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90867510
4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
N-[(6-methoxy-3-pyridinyl)methyl]-3-methylbutan-1-amine
CID 28712170

Frequently Asked Questions

What is the IUPAC name of [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid (CID 87559416) is [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid is COc1cc(CNCCC(C)C)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)cn1.
What is the InChIKey of [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
The InChIKey is JNEUJMQCZGEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-14(2)8-9-21-11-15-4-6-17(18(10-15)28-3)29-19-7-5-16(12-22-19)20(24)23-13-30(25,26)27/h4-7,10,12,14,21H,8-9,11,13H2,1-3H3,(H,23,24)(H,25,26,27).
What are the key properties of [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid?
[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid has a molecular weight of 437.52 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 87559416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).