4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide

C21H20Cl2N4O2S — CID 143028842

IUPAC4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(SCNc3ccc(Cl)c(Cl)c3)c(NC)c2)ccn1
InChIInChI=1S/C21H20Cl2N4O2S/c1-24-18-10-14(29-15-7-8-26-19(11-15)21(28)25-2)4-6-20(18)30-12-27-13-3-5-16(22)17(23)9-13/h3-11,24,27H,12H2,1-2H3,(H,25,28)
InChIKeyWUNWZAONIWFYIB-UHFFFAOYSA-N
MW463.39 g/mol
LogP5.74
Rot. Bonds8

About 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 143028842) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID143028842
Molecular FormulaC21H20Cl2N4O2S
Molecular Weight463.39 g/mol
Exact Mass462.07
IUPAC Name4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(SCNc3ccc(Cl)c(Cl)c3)c(NC)c2)ccn1
InChIInChI=1S/C21H20Cl2N4O2S/c1-24-18-10-14(29-15-7-8-26-19(11-15)21(28)25-2)4-6-20(18)30-12-27-13-3-5-16(22)17(23)9-13/h3-11,24,27H,12H2,1-2H3,(H,25,28)
InChIKeyWUNWZAONIWFYIB-UHFFFAOYSA-N
XLogP5.74
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dichlorophenyl)-N-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]propanediamide
CID 58968827
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
CID 161220232
4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
4-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 139036241
4-[4-[(4-chloro-3-propan-2-ylphenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 155808888
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
[2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetyl]oxidanium
CID 142886765
4-[4-(2,2-dicyanoethenylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 168541218

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide (CID 143028842) is 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(SCNc3ccc(Cl)c(Cl)c3)c(NC)c2)ccn1.
What is the InChIKey of 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is WUNWZAONIWFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2S/c1-24-18-10-14(29-15-7-8-26-19(11-15)21(28)25-2)4-6-20(18)30-12-27-13-3-5-16(22)17(23)9-13/h3-11,24,27H,12H2,1-2H3,(H,25,28).
What are the key properties of 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dichloroanilino)methylsulfanyl]-3-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143028842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).