[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate

C28H31BrN4O4S — CID 22861034

About [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate (PubChem CID 22861034) has the molecular formula C28H31BrN4O4S and a molecular weight of 599.55 g/mol. Its IUPAC name is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate.

Molecular Properties

• Compound Name: [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
• PubChem CID: 22861034
• Molecular Formula: C28H31BrN4O4S
• Molecular Weight: 599.55 g/mol
• Exact Mass: 598.12
• IUPAC Name: [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate
• SMILES: Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4ccccc4Br)CC(C)C)cc3)nccc2[nH]1
• InChI: InChI=1S/C28H31BrN4O4S/c1-18(2)15-21(17-37-28(34)23-7-5-6-8-24(23)29)33(4)38(35,36)22-11-9-20(10-12-22)16-26-27-25(13-14-30-26)31-19(3)32-27/h5-14,18,21H,15-17H2,1-4H3,(H,31,32)/t21-/m0/s1
• InChIKey: PGDGQUKGIOFWOV-NRFANRHFSA-N
• XLogP: 5.51
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate?

The IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate (CID 22861034) is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate.

What is the SMILES notation for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate?

The canonical SMILES for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4ccccc4Br)CC(C)C)cc3)nccc2[nH]1.

What is the InChIKey of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate?

The InChIKey is PGDGQUKGIOFWOV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31BrN4O4S/c1-18(2)15-21(17-37-28(34)23-7-5-6-8-24(23)29)33(4)38(35,36)22-11-9-20(10-12-22)16-26-27-25(13-14-30-26)31-19(3)32-27/h5-14,18,21H,15-17H2,1-4H3,(H,31,32)/t21-/m0/s1.

What are the key properties of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate?

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate has a molecular weight of 599.55 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 2-bromobenzoate is sourced from PubChem (CID 22861034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).