N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide

C27H38N4O3S — CID 71117470

IUPACN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CC(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1
InChIInChI=1S/C27H38N4O3S/c1-18-9-8-10-20(15-18)35(33,34)29-23-16-19(13-14-27(23,5)6)21-11-12-22-24(28-21)30(7)25(32)31(22)17-26(2,3)4/h8-12,15,19,23,29H,13-14,16-17H2,1-7H3
InChIKeyBZBMYZGUDODILV-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.73
Rot. Bonds5

About N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide

N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide (PubChem CID 71117470) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide
PubChem CID71117470
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NC2CC(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1
InChIInChI=1S/C27H38N4O3S/c1-18-9-8-10-20(15-18)35(33,34)29-23-16-19(13-14-27(23,5)6)21-11-12-22-24(28-21)30(7)25(32)31(22)17-26(2,3)4/h8-12,15,19,23,29H,13-14,16-17H2,1-7H3
InChIKeyBZBMYZGUDODILV-UHFFFAOYSA-N
XLogP4.73
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide (CID 71117470) is N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NC2CC(c3ccc4c(n3)n(C)c(=O)n4CC(C)(C)C)CCC2(C)C)c1.
What is the InChIKey of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide?
The InChIKey is BZBMYZGUDODILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-18-9-8-10-20(15-18)35(33,34)29-23-16-19(13-14-27(23,5)6)21-11-12-22-24(28-21)30(7)25(32)31(22)17-26(2,3)4/h8-12,15,19,23,29H,13-14,16-17H2,1-7H3.
What are the key properties of N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide?
N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide has a molecular weight of 498.69 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-2,2-dimethylcyclohexyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 71117470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).