[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

C20H27N3O5S — CID 90730855

IUPAC[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCc1cc(CNCCC(C)C)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)8-9-21-11-16-4-7-19(15(3)10-16)28-17-5-6-18(22-12-17)20(24)23-13-29(25,26)27/h4-7,10,12,14,21H,8-9,11,13H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyRTXMDCHQFFOQOU-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.89
Rot. Bonds10

About [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (PubChem CID 90730855) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
PubChem CID90730855
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCc1cc(CNCCC(C)C)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1
InChIInChI=1S/C20H27N3O5S/c1-14(2)8-9-21-11-16-4-7-19(15(3)10-16)28-17-5-6-18(22-12-17)20(24)23-13-29(25,26)27/h4-7,10,12,14,21H,8-9,11,13H2,1-3H3,(H,23,24)(H,25,26,27)
InChIKeyRTXMDCHQFFOQOU-UHFFFAOYSA-N
XLogP2.89
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90982273
[[5-[4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 91022651
[[5-[2-methoxy-4-[(2-thiophen-2-ylethylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
CID 90867510
[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 87559416
5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 142876363
5-[2-fluoro-4-[(4-methylpentylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 59730177
5-[(4-methoxyphenyl)methylamino]-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109190476
4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730026
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730206
3-fluoro-N-methyl-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 70876564
N-methyl-1-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methanamine
CID 62123861
N-[[4-(3-chlorophenoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 63071176

Frequently Asked Questions

What is the IUPAC name of [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (CID 90730855) is [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is Cc1cc(CNCCC(C)C)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1.
What is the InChIKey of [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The InChIKey is RTXMDCHQFFOQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-14(2)8-9-21-11-16-4-7-19(15(3)10-16)28-17-5-6-18(22-12-17)20(24)23-13-29(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 [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
[[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid has a molecular weight of 421.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-methyl-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 90730855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).