N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide

C32H32N4O3S — CID 10626543

IUPACN-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H32N4O3S/c1-4-29-34-31-22(2)19-23(3)33-32(31)36(29)21-24-15-17-26(18-16-24)28(25-11-7-5-8-12-25)20-30(37)35-40(38,39)27-13-9-6-10-14-27/h5-19,28H,4,20-21H2,1-3H3,(H,35,37)
InChIKeyJONJUZKAFMUEQX-UHFFFAOYSA-N
MW552.70 g/mol
LogP5.69
Rot. Bonds9

About N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide

N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide (PubChem CID 10626543) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide
PubChem CID10626543
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC NameN-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H32N4O3S/c1-4-29-34-31-22(2)19-23(3)33-32(31)36(29)21-24-15-17-26(18-16-24)28(25-11-7-5-8-12-25)20-30(37)35-40(38,39)27-13-9-6-10-14-27/h5-19,28H,4,20-21H2,1-3H3,(H,35,37)
InChIKeyJONJUZKAFMUEQX-UHFFFAOYSA-N
XLogP5.69
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide (CID 10626543) is N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)NS(=O)(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide?
The InChIKey is JONJUZKAFMUEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-4-29-34-31-22(2)19-23(3)33-32(31)36(29)21-24-15-17-26(18-16-24)28(25-11-7-5-8-12-25)20-30(37)35-40(38,39)27-13-9-6-10-14-27/h5-19,28H,4,20-21H2,1-3H3,(H,35,37).
What are the key properties of N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide?
N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide has a molecular weight of 552.70 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 10626543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).