[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate

C24H21ClN4O7S — CID 2495808

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (PubChem CID 2495808) has the molecular formula C24H21ClN4O7S and a molecular weight of 544.97 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
• PubChem CID: 2495808
• Molecular Formula: C24H21ClN4O7S
• Molecular Weight: 544.97 g/mol
• Exact Mass: 544.08
• IUPAC Name: [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
• SMILES: COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1
• InChI: InChI=1S/C24H21ClN4O7S/c1-13(22(30)26-20-11-15(25)5-10-21(20)35-2)36-23(31)14-3-6-16(7-4-14)29-37(33,34)17-8-9-18-19(12-17)28-24(32)27-18/h3-13,29H,1-2H3,(H,26,30)(H2,27,28,32)/t13-/m1/s1
• InChIKey: MPIVYELYHIUTIW-CYBMUJFWSA-N
• XLogP: 3.50
• TPSA: 159.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.97
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate (CID 2495808) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate.

What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1.

What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

The InChIKey is MPIVYELYHIUTIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21ClN4O7S/c1-13(22(30)26-20-11-15(25)5-10-21(20)35-2)36-23(31)14-3-6-16(7-4-14)29-37(33,34)17-8-9-18-19(12-17)28-24(32)27-18/h3-13,29H,1-2H3,(H,26,30)(H2,27,28,32)/t13-/m1/s1.

What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate?

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate has a molecular weight of 544.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 2495808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).