[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate

C23H22ClN3O3S — CID 3536356

IUPAC[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate
SMILESCC(C)(C)Nc1c(-c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)nc2ccccn12
InChIInChI=1S/C23H22ClN3O3S/c1-23(2,3)26-22-21(25-20-9-4-5-14-27(20)22)16-7-6-8-18(15-16)30-31(28,29)19-12-10-17(24)11-13-19/h4-15,26H,1-3H3
InChIKeyMJYSDNAZNJMZBV-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.63
Rot. Bonds5

About [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate

[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 3536356) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate
PubChem CID3536356
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate
SMILESCC(C)(C)Nc1c(-c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)nc2ccccn12
InChIInChI=1S/C23H22ClN3O3S/c1-23(2,3)26-22-21(25-20-9-4-5-14-27(20)22)16-7-6-8-18(15-16)30-31(28,29)19-12-10-17(24)11-13-19/h4-15,26H,1-3H3
InChIKeyMJYSDNAZNJMZBV-UHFFFAOYSA-N
XLogP5.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3-chlorophenyl)imidazo[1,2-a]pyridin-3-amine
CID 809106
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3988232
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 3883066
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 4042450
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3489460
N-[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]-4-methylbenzenesulfonamide
CID 102360690
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3976896
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3394327
N-tert-butyl-2-[3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 56925544
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 3276136
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
CID 3439834
2-anthracen-9-yl-N-tert-butylimidazo[1,2-a]pyridin-3-amine
CID 71461760

Frequently Asked Questions

What is the IUPAC name of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate (CID 3536356) is [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate is CC(C)(C)Nc1c(-c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)nc2ccccn12.
What is the InChIKey of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is MJYSDNAZNJMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-23(2,3)26-22-21(25-20-9-4-5-14-27(20)22)16-7-6-8-18(15-16)30-31(28,29)19-12-10-17(24)11-13-19/h4-15,26H,1-3H3.
What are the key properties of [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate?
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 455.97 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 3536356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).