methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate

C14H10Cl3NO4S — CID 134087447

IUPACmethyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H10Cl3NO4S/c1-7-3-5-8(6-4-7)23(20,21)13-11(17)9(15)10(16)12(18-13)14(19)22-2/h3-6H,1-2H3
InChIKeyFZFLRPXJTQPWNI-UHFFFAOYSA-N
MW394.66 g/mol
LogP3.97
Rot. Bonds3

About methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate

methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate (PubChem CID 134087447) has the molecular formula C14H10Cl3NO4S and a molecular weight of 394.66 g/mol. Its IUPAC name is methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate
PubChem CID134087447
Molecular FormulaC14H10Cl3NO4S
Molecular Weight394.66 g/mol
Exact Mass392.94
IUPAC Namemethyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H10Cl3NO4S/c1-7-3-5-8(6-4-7)23(20,21)13-11(17)9(15)10(16)12(18-13)14(19)22-2/h3-6H,1-2H3
InChIKeyFZFLRPXJTQPWNI-UHFFFAOYSA-N
XLogP3.97
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(benzenesulfonyl)-6,7-dichloroquinoxaline-2-carboxylate
CID 102359579
methyl 2,4-dichloro-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 169371636
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl] 4-chlorobenzoate
CID 51602906
5-chloro-N-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 11337935
methyl 3-chloro-6-(4-methylphenyl)-4-(propan-2-ylideneamino)pyridine-2-carboxylate
CID 123230715
5-chloro-N-methyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
CID 7424870
methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate
CID 166798314
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
methyl 3-chloro-6-(4-methylphenyl)-4-pyrrol-1-ylpyridine-2-carboxylate
CID 91249644

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate?
The IUPAC name of methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate (CID 134087447) is methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate is COC(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate?
The InChIKey is FZFLRPXJTQPWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO4S/c1-7-3-5-8(6-4-7)23(20,21)13-11(17)9(15)10(16)12(18-13)14(19)22-2/h3-6H,1-2H3.
What are the key properties of methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate?
methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate has a molecular weight of 394.66 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trichloro-6-(4-methylphenyl)sulfonylpyridine-2-carboxylate is sourced from PubChem (CID 134087447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).