ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate

C25H36N4O5S — CID 67624715

About ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate

ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate (PubChem CID 67624715) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate
• PubChem CID: 67624715
• Molecular Formula: C25H36N4O5S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.24
• IUPAC Name: ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate
• SMILES: CCOC[C@H](CC(C)C)N(C(=O)OCC)S(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1
• InChI: InChI=1S/C25H36N4O5S/c1-6-33-17-21(14-18(3)4)29(25(30)34-7-2)35(31,32)22-10-8-20(9-11-22)16-28-19(5)27-23-15-26-13-12-24(23)28/h8-13,15,18-19,21,27H,6-7,14,16-17H2,1-5H3/t19?,21-/m0/s1
• InChIKey: KEIIGCMXNIBWJQ-QWAKEFERSA-N
• XLogP: 4.46
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate?

The IUPAC name of ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate (CID 67624715) is ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate.

What is the SMILES notation for ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate?

The canonical SMILES for ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate is CCOC[C@H](CC(C)C)N(C(=O)OCC)S(=O)(=O)c1ccc(CN2c3ccncc3NC2C)cc1.

What is the InChIKey of ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate?

The InChIKey is KEIIGCMXNIBWJQ-QWAKEFERSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-6-33-17-21(14-18(3)4)29(25(30)34-7-2)35(31,32)22-10-8-20(9-11-22)16-28-19(5)27-23-15-26-13-12-24(23)28/h8-13,15,18-19,21,27H,6-7,14,16-17H2,1-5H3/t19?,21-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate?

ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate has a molecular weight of 504.65 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-N-[4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 67624715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).