methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate

C15H12F4N4O7S — CID 141199280

IUPACmethyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)C(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1
InChIInChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)23-31(26,27)15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13,23H,1H3,(H,20,21,22,25)
InChIKeyPOPQKEWOTAPQPN-UHFFFAOYSA-N
MW468.34 g/mol
LogP2.44
Rot. Bonds8

About methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate

methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate (PubChem CID 141199280) has the molecular formula C15H12F4N4O7S and a molecular weight of 468.34 g/mol. Its IUPAC name is methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate
PubChem CID141199280
Molecular FormulaC15H12F4N4O7S
Molecular Weight468.34 g/mol
Exact Mass468.04
IUPAC Namemethyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)C(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1
InChIInChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)23-31(26,27)15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13,23H,1H3,(H,20,21,22,25)
InChIKeyPOPQKEWOTAPQPN-UHFFFAOYSA-N
XLogP2.44
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
methyl 2-[carbamoyl-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]sulfamoyl]benzoate
CID 151729187
1-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]-3-sulfonylurea;methyl benzoate
CID 88664683
methyl 2-[(2-fluoro-2-phenylacetyl)amino]benzoate
CID 10493506
methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
CID 91721090
methyl 2-(methoxycarbonylsulfamoylamino)benzoate
CID 115872550
methyl 2-[(2-methoxyphenyl)sulfonylamino]benzoate
CID 110757322
methyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]benzoate
CID 27242666
N-[4-(difluoromethoxy)phenyl]-2-(methanesulfonamido)benzamide
CID 51166116
methyl 2-[(4-propan-2-yloxyphenyl)sulfonylamino]benzoate
CID 110756559
1-[(2-chloro-3-pyridinyl)sulfonyl]-3-[4-(difluoromethoxy)-6-methoxypyrimidin-2-yl]urea
CID 88620758
methyl 2-[[5-(difluoromethoxy)-1-methyl-1,2,4-triazol-3-yl]carbamoylsulfamoyl]benzoate
CID 70444923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate (CID 141199280) is methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)C(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1.
What is the InChIKey of methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate?
The InChIKey is POPQKEWOTAPQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O7S/c1-28-11(24)7-4-2-3-5-8(7)23-31(26,27)15(25)22-14-20-9(29-12(16)17)6-10(21-14)30-13(18)19/h2-6,12-13,23H,1H3,(H,20,21,22,25).
What are the key properties of methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate?
methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate has a molecular weight of 468.34 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis(difluoromethoxy)pyrimidin-2-yl]carbamoylsulfonylamino]benzoate is sourced from PubChem (CID 141199280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).