4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide

C21H18Cl2N2O3S — CID 144822910

IUPAC4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide
SMILESCOc1cc(C(=O)NSC)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C)c1
InChIInChI=1S/C21H18Cl2N2O3S/c1-12-6-14(11-24-21(12)28-17-9-15(22)8-16(23)10-17)18-5-4-13(7-19(18)27-2)20(26)25-29-3/h4-11H,1-3H3,(H,25,26)
InChIKeyDKFKRORYUCCZGM-UHFFFAOYSA-N
MW449.36 g/mol
LogP6.17
Rot. Bonds6

About 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide

4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide (PubChem CID 144822910) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide.

Molecular Properties

Compound Name4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide
PubChem CID144822910
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide
SMILESCOc1cc(C(=O)NSC)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C)c1
InChIInChI=1S/C21H18Cl2N2O3S/c1-12-6-14(11-24-21(12)28-17-9-15(22)8-16(23)10-17)18-5-4-13(7-19(18)27-2)20(26)25-29-3/h4-11H,1-3H3,(H,25,26)
InChIKeyDKFKRORYUCCZGM-UHFFFAOYSA-N
XLogP6.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
CID 122422550
4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
CID 122422407
4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-N-ethylsulfonyl-3-methoxybenzamide
CID 122422546
4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422515
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422461
N-(5-chloro-2-pyridinyl)-3-methoxy-4-methylbenzamide
CID 47122719
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
CID 122422437
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methoxy-4-methylbenzamide
CID 9083792
S-methyl 3-methoxy-4-phenylbenzenecarbothioate
CID 19934709
1-[3-methoxy-4-(3-methoxyphenyl)phenyl]ethanone
CID 20716225
N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyridine-3-carboxamide
CID 18149046
3-(4-chlorophenoxy)-4-[2-(3,5-dimethoxyanilino)pyrimidin-5-yl]benzoic acid
CID 171855129

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide?
The IUPAC name of 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide (CID 144822910) is 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide.
What is the SMILES notation for 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide?
The canonical SMILES for 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide is COc1cc(C(=O)NSC)ccc1-c1cnc(Oc2cc(Cl)cc(Cl)c2)c(C)c1.
What is the InChIKey of 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide?
The InChIKey is DKFKRORYUCCZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c1-12-6-14(11-24-21(12)28-17-9-15(22)8-16(23)10-17)18-5-4-13(7-19(18)27-2)20(26)25-29-3/h4-11H,1-3H3,(H,25,26).
What are the key properties of 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide?
4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide has a molecular weight of 449.36 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide is sourced from PubChem (CID 144822910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).