[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

C22H29N3O5S — CID 90982273

IUPAC[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCc1cc(CNCCC2CCCC2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1
InChIInChI=1S/C22H29N3O5S/c1-16-12-18(13-23-11-10-17-4-2-3-5-17)6-9-21(16)30-19-7-8-20(24-14-19)22(26)25-15-31(27,28)29/h6-9,12,14,17,23H,2-5,10-11,13,15H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyLMDXBVDZQWSKTD-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.43
Rot. Bonds10

About [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid

[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (PubChem CID 90982273) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
PubChem CID90982273
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid
SMILESCc1cc(CNCCC2CCCC2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1
InChIInChI=1S/C22H29N3O5S/c1-16-12-18(13-23-11-10-17-4-2-3-5-17)6-9-21(16)30-19-7-8-20(24-14-19)22(26)25-15-31(27,28)29/h6-9,12,14,17,23H,2-5,10-11,13,15H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyLMDXBVDZQWSKTD-UHFFFAOYSA-N
XLogP3.43
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid (CID 90982273) is [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is Cc1cc(CNCCC2CCCC2)ccc1Oc1ccc(C(=O)NCS(=O)(=O)O)nc1.
What is the InChIKey of [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
The InChIKey is LMDXBVDZQWSKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16-12-18(13-23-11-10-17-4-2-3-5-17)6-9-21(16)30-19-7-8-20(24-14-19)22(26)25-15-31(27,28)29/h6-9,12,14,17,23H,2-5,10-11,13,15H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid?
[[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid has a molecular weight of 447.56 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-[(2-cyclopentylethylamino)methyl]-2-methylphenoxy]pyridine-2-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 90982273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).