[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate

C28H39N3O3S — CID 42743329

IUPAC[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1cccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)c1
InChIInChI=1S/C28H39N3O3S/c1-3-4-5-6-7-11-19-35(32,33)34-25-16-12-13-23(21-25)27-28(29-24-14-9-8-10-15-24)31-18-17-22(2)20-26(31)30-27/h12-13,16-18,20-21,24,29H,3-11,14-15,19H2,1-2H3
InChIKeyIROAOZFXIYXESB-UHFFFAOYSA-N
MW497.71 g/mol
LogP7.12
Rot. Bonds12

About [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate

[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate (PubChem CID 42743329) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate.

Molecular Properties

Compound Name[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
PubChem CID42743329
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC Name[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
SMILESCCCCCCCCS(=O)(=O)Oc1cccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)c1
InChIInChI=1S/C28H39N3O3S/c1-3-4-5-6-7-11-19-35(32,33)34-25-16-12-13-23(21-25)27-28(29-24-14-9-8-10-15-24)31-18-17-22(2)20-26(31)30-27/h12-13,16-18,20-21,24,29H,3-11,14-15,19H2,1-2H3
InChIKeyIROAOZFXIYXESB-UHFFFAOYSA-N
XLogP7.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 3928909
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
CID 3439834
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] cyclopentanecarboxylate
CID 3295389
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
CID 3381982
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
CID 3557743
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate
CID 42658907
N-cyclohexyl-2-(3-hexylsulfanyl-4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 24891788
N-cyclohexyl-7-methyl-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 4217109
4-[3-(cyclopentylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 855600
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3904263
N-cyclohexyl-6-methyl-2-(3-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 809077
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 42743325

Frequently Asked Questions

What is the IUPAC name of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate?
The IUPAC name of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate (CID 42743329) is [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate.
What is the SMILES notation for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate?
The canonical SMILES for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate is CCCCCCCCS(=O)(=O)Oc1cccc(-c2nc3cc(C)ccn3c2NC2CCCCC2)c1.
What is the InChIKey of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate?
The InChIKey is IROAOZFXIYXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-3-4-5-6-7-11-19-35(32,33)34-25-16-12-13-23(21-25)27-28(29-24-14-9-8-10-15-24)31-18-17-22(2)20-26(31)30-27/h12-13,16-18,20-21,24,29H,3-11,14-15,19H2,1-2H3.
What are the key properties of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate?
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate has a molecular weight of 497.71 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate is sourced from PubChem (CID 42743329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).