2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid

C33H36Cl5F2N5O8S — CID 122424078

IUPAC2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.COc1c(Cl)ccc(Cl)c1C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C14H20ClNO2.C11H10Cl2F2N4O3S.C8H6Cl2O3/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h6-8H,4-5,9-10H2,1-3H3;3-4,10,17H,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyUEOXQCRLVUKRLG-UHFFFAOYSA-N
MW878.01 g/mol
LogP8.24
Rot. Bonds12

About 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 122424078) has the molecular formula C33H36Cl5F2N5O8S and a molecular weight of 878.01 g/mol. Its IUPAC name is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid
PubChem CID122424078
Molecular FormulaC33H36Cl5F2N5O8S
Molecular Weight878.01 g/mol
Exact Mass875.07
IUPAC Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.COc1c(Cl)ccc(Cl)c1C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C14H20ClNO2.C11H10Cl2F2N4O3S.C8H6Cl2O3/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h6-8H,4-5,9-10H2,1-3H3;3-4,10,17H,1-2H3;2-3H,1H3,(H,11,12)
InChIKeyUEOXQCRLVUKRLG-UHFFFAOYSA-N
XLogP8.24
TPSA162.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.01
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid (CID 122424078) is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid is CCOCN(C(=O)CCl)c1c(C)cccc1CC.COc1c(Cl)ccc(Cl)c1C(=O)O.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is UEOXQCRLVUKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2.C11H10Cl2F2N4O3S.C8H6Cl2O3/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h6-8H,4-5,9-10H2,1-3H3;3-4,10,17H,1-2H3;2-3H,1H3,(H,11,12).
What are the key properties of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid?
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 878.01 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 122424078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).