3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid

C32H33ClFN5O11S — CID 70135311

IUPAC3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1
InChIInChI=1S/C17H17ClFNO4.C15H16N4O7S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h7-8,10H,3-6H2,1-2H3;3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyUXJMSAFWJXXUKH-UHFFFAOYSA-N
MW750.16 g/mol
LogP5.42
Rot. Bonds10

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid (PubChem CID 70135311) has the molecular formula C32H33ClFN5O11S and a molecular weight of 750.16 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid
PubChem CID70135311
Molecular FormulaC32H33ClFN5O11S
Molecular Weight750.16 g/mol
Exact Mass749.16
IUPAC Name3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1
InChIInChI=1S/C17H17ClFNO4.C15H16N4O7S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h7-8,10H,3-6H2,1-2H3;3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyUXJMSAFWJXXUKH-UHFFFAOYSA-N
XLogP5.42
TPSA212.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.16
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid?
The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid (CID 70135311) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1.
What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid?
The InChIKey is UXJMSAFWJXXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C15H16N4O7S/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h7-8,10H,3-6H2,1-2H3;3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22).
What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid?
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid has a molecular weight of 750.16 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 70135311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).