[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate

C27H29ClN4O5S — CID 3394327

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccn12
InChIInChI=1S/C27H29ClN4O5S/c1-26(2,3)17-27(4,5)30-25-24(29-23-12-8-9-15-31(23)25)19-10-6-7-11-22(19)37-38(35,36)18-13-14-20(28)21(16-18)32(33)34/h6-16,30H,17H2,1-5H3
InChIKeyMBDAUBMRIOPLLH-UHFFFAOYSA-N
MW557.07 g/mol
LogP6.96
Rot. Bonds8

About [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate (PubChem CID 3394327) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
PubChem CID3394327
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccn12
InChIInChI=1S/C27H29ClN4O5S/c1-26(2,3)17-27(4,5)30-25-24(29-23-12-8-9-15-31(23)25)19-10-6-7-11-22(19)37-38(35,36)18-13-14-20(28)21(16-18)32(33)34/h6-16,30H,17H2,1-5H3
InChIKeyMBDAUBMRIOPLLH-UHFFFAOYSA-N
XLogP6.96
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate (CID 3394327) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate is CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccn12.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate?
The InChIKey is MBDAUBMRIOPLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-26(2,3)17-27(4,5)30-25-24(29-23-12-8-9-15-31(23)25)19-10-6-7-11-22(19)37-38(35,36)18-13-14-20(28)21(16-18)32(33)34/h6-16,30H,17H2,1-5H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate has a molecular weight of 557.07 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate is sourced from PubChem (CID 3394327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).