[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate

C28H31ClN4O4S — CID 22861042

About [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate (PubChem CID 22861042) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 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] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate
• PubChem CID: 22861042
• Molecular Formula: C28H31ClN4O4S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.18
• IUPAC Name: [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate
• SMILES: Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4cccc(Cl)c4)CC(C)C)cc3)nccc2[nH]1
• InChI: InChI=1S/C28H31ClN4O4S/c1-18(2)14-23(17-37-28(34)21-6-5-7-22(29)16-21)33(4)38(35,36)24-10-8-20(9-11-24)15-26-27-25(12-13-30-26)31-19(3)32-27/h5-13,16,18,23H,14-15,17H2,1-4H3,(H,31,32)/t23-/m0/s1
• InChIKey: IFUHWGFWIPOERJ-QHCPKHFHSA-N
• XLogP: 5.40
• 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	555.10
LogP ≤ 5	5.40
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] 3-chlorobenzoate?

The IUPAC name of [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate (CID 22861042) is [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate.

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] 3-chlorobenzoate?

The canonical SMILES for [(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate is Cc1nc2c(Cc3ccc(S(=O)(=O)N(C)[C@H](COC(=O)c4cccc(Cl)c4)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] 3-chlorobenzoate?

The InChIKey is IFUHWGFWIPOERJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-18(2)14-23(17-37-28(34)21-6-5-7-22(29)16-21)33(4)38(35,36)24-10-8-20(9-11-24)15-26-27-25(12-13-30-26)31-19(3)32-27/h5-13,16,18,23H,14-15,17H2,1-4H3,(H,31,32)/t23-/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] 3-chlorobenzoate?

[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate has a molecular weight of 555.10 g/mol, XLogP of 5.40, 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] 3-chlorobenzoate is sourced from PubChem (CID 22861042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).