3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

C34H35Cl4FN8O10S — CID 122424059

IUPAC3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2FN5O3S.C13H19N3O4.C8H6Cl2O3/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6,20H,2H2,1H3;7,10,14H,5-6H2,1-4H3;2-3H,1H3,(H,11,12)
InChIKeyZGDHFXISSJZFFR-UHFFFAOYSA-N
MW908.58 g/mol
LogP9.19
Rot. Bonds13

About 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline (PubChem CID 122424059) has the molecular formula C34H35Cl4FN8O10S and a molecular weight of 908.58 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
PubChem CID122424059
Molecular FormulaC34H35Cl4FN8O10S
Molecular Weight908.58 g/mol
Exact Mass906.09
IUPAC Name3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12.COc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C13H10Cl2FN5O3S.C13H19N3O4.C8H6Cl2O3/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6,20H,2H2,1H3;7,10,14H,5-6H2,1-4H3;2-3H,1H3,(H,11,12)
InChIKeyZGDHFXISSJZFFR-UHFFFAOYSA-N
XLogP9.19
TPSA243.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.58
LogP ≤ 59.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
The IUPAC name of 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline (CID 122424059) is 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12.COc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
The InChIKey is ZGDHFXISSJZFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN5O3S.C13H19N3O4.C8H6Cl2O3/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h3-6,20H,2H2,1H3;7,10,14H,5-6H2,1-4H3;2-3H,1H3,(H,11,12).
What are the key properties of 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline?
3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline has a molecular weight of 908.58 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoic acid;N-(2,6-dichlorophenyl)-5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline is sourced from PubChem (CID 122424059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).