4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea

C39H45Cl2N11O16S3 — CID 91826295

IUPAC4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
SMILESCCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1.O=C(O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18N6O6S.C14H17N5O7S2.C10H10Cl2O3/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h5-8H,1-4H3,(H2,17,18,19,20,23);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);3-4,6H,1-2,5H2,(H,13,14)
InChIKeyJYQIDFNPXLMPOZ-UHFFFAOYSA-N
MW1090.96 g/mol
LogP3.53
Rot. Bonds18

About 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea

4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea (PubChem CID 91826295) has the molecular formula C39H45Cl2N11O16S3 and a molecular weight of 1090.96 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
PubChem CID91826295
Molecular FormulaC39H45Cl2N11O16S3
Molecular Weight1090.96 g/mol
Exact Mass1089.16
IUPAC Name4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea
SMILESCCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1.O=C(O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18N6O6S.C14H17N5O7S2.C10H10Cl2O3/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h5-8H,1-4H3,(H2,17,18,19,20,23);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);3-4,6H,1-2,5H2,(H,13,14)
InChIKeyJYQIDFNPXLMPOZ-UHFFFAOYSA-N
XLogP3.53
TPSA365.78 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.96
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?
The IUPAC name of 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea (CID 91826295) is 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?
The canonical SMILES for 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea is CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1.O=C(O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?
The InChIKey is JYQIDFNPXLMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O6S.C14H17N5O7S2.C10H10Cl2O3/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h5-8H,1-4H3,(H2,17,18,19,20,23);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);3-4,6H,1-2,5H2,(H,13,14).
What are the key properties of 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea?
4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea has a molecular weight of 1090.96 g/mol, XLogP of 3.53, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)butanoic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea is sourced from PubChem (CID 91826295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).