sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

C41H48ClN10NaO19S3 — CID 23673216

IUPACsodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
SMILESCCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.Cc1cc(Cl)ccc1O[C@H](C)C(=O)O.[Na+]
InChIInChI=1S/C16H20N6O9S2.C15H18N4O7S.C10H11ClO3.Na/c1-29-12(23)10-6-5-9(8-17-32(4,25)26)7-11(10)33(27,28)22-14(24)18-13-19-15(30-2)21-16(20-13)31-3;1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h5-7,17H,8H2,1-4H3,(H2,18,19,20,21,22,24);5-8H,4,9H2,1-3H3,(H,17,21);3-5,7H,1-2H3,(H,12,13);/q;;;+1/p-1/t;;7-;/m..1./s1
InChIKeyVIOUVHVJVOQPSO-IQVWVMGLSA-M
MW1139.53 g/mol
LogP-0.37
Rot. Bonds18

About sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate (PubChem CID 23673216) has the molecular formula C41H48ClN10NaO19S3 and a molecular weight of 1139.53 g/mol. Its IUPAC name is sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate.

Molecular Properties

Compound Namesodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
PubChem CID23673216
Molecular FormulaC41H48ClN10NaO19S3
Molecular Weight1139.53 g/mol
Exact Mass1138.18
IUPAC Namesodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
SMILESCCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.Cc1cc(Cl)ccc1O[C@H](C)C(=O)O.[Na+]
InChIInChI=1S/C16H20N6O9S2.C15H18N4O7S.C10H11ClO3.Na/c1-29-12(23)10-6-5-9(8-17-32(4,25)26)7-11(10)33(27,28)22-14(24)18-13-19-15(30-2)21-16(20-13)31-3;1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h5-7,17H,8H2,1-4H3,(H2,18,19,20,21,22,24);5-8H,4,9H2,1-3H3,(H,17,21);3-5,7H,1-2H3,(H,12,13);/q;;;+1/p-1/t;;7-;/m..1./s1
InChIKeyVIOUVHVJVOQPSO-IQVWVMGLSA-M
XLogP-0.37
TPSA392.06 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.53
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The IUPAC name of sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate (CID 23673216) is sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate.
What is the SMILES notation for sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The canonical SMILES for sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate is CCCOc1nn(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C.COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1.Cc1cc(Cl)ccc1O[C@H](C)C(=O)O.[Na+].
What is the InChIKey of sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The InChIKey is VIOUVHVJVOQPSO-IQVWVMGLSA-M. The full InChI is InChI=1S/C16H20N6O9S2.C15H18N4O7S.C10H11ClO3.Na/c1-29-12(23)10-6-5-9(8-17-32(4,25)26)7-11(10)33(27,28)22-14(24)18-13-19-15(30-2)21-16(20-13)31-3;1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;1-6-5-8(11)3-4-9(6)14-7(2)10(12)13;/h5-7,17H,8H2,1-4H3,(H2,18,19,20,21,22,24);5-8H,4,9H2,1-3H3,(H,17,21);3-5,7H,1-2H3,(H,12,13);/q;;;+1/p-1/t;;7-;/m..1./s1.
What are the key properties of sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate has a molecular weight of 1139.53 g/mol, XLogP of -0.37, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate is sourced from PubChem (CID 23673216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).