2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid

C37H33Cl3F4N7O18PS — CID 173261361

About 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid

2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid (PubChem CID 173261361) has the molecular formula C37H33Cl3F4N7O18PS and a molecular weight of 1109.09 g/mol. Its IUPAC name is 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
• PubChem CID: 173261361
• Molecular Formula: C37H33Cl3F4N7O18PS
• Molecular Weight: 1109.09 g/mol
• Exact Mass: 1107.03
• IUPAC Name: 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid
• SMILES: COc1c(Cl)ccc(Cl)c1C(=O)O.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O.O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C14H10F4N4O7S.C12H9ClN2O3.C8H6Cl2O3.C3H8NO5P/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);1-7H,14H2;2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: NUTDASCHSDJCBG-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 388.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.09
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid (CID 173261361) is 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(Nc1nc(OC(F)F)cc(OC(F)F)n1)NS(=O)(=O)c1ccccc1C(=O)O.O=C(O)CNCP(=O)(O)O.

What is the InChIKey of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?

The InChIKey is NUTDASCHSDJCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N4O7S.C12H9ClN2O3.C8H6Cl2O3.C3H8NO5P/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-3(6)1-4-2-10(7,8)9/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25);1-7H,14H2;2-3H,1H3,(H,11,12);4H,1-2H2,(H,5,6)(H2,7,8,9).

What are the key properties of 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid?

2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid has a molecular weight of 1109.09 g/mol, XLogP of 7.01, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid;2-chloro-6-nitro-3-phenoxyaniline;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).