N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide

C20H24Cl2N2O2S — CID 166514462

IUPACN-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESC=CCOc1ccc(Cl)c(Cl)c1C(c1ccncc1)N(C)S(=O)C(C)(C)C
InChIInChI=1S/C20H24Cl2N2O2S/c1-6-13-26-16-8-7-15(21)18(22)17(16)19(14-9-11-23-12-10-14)24(5)27(25)20(2,3)4/h6-12,19H,1,13H2,2-5H3
InChIKeyMNVUDTZIOVIQCD-UHFFFAOYSA-N
MW427.40 g/mol
LogP5.44
Rot. Bonds7

About N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide

N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 166514462) has the molecular formula C20H24Cl2N2O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID166514462
Molecular FormulaC20H24Cl2N2O2S
Molecular Weight427.40 g/mol
Exact Mass426.09
IUPAC NameN-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide
SMILESC=CCOc1ccc(Cl)c(Cl)c1C(c1ccncc1)N(C)S(=O)C(C)(C)C
InChIInChI=1S/C20H24Cl2N2O2S/c1-6-13-26-16-8-7-15(21)18(22)17(16)19(14-9-11-23-12-10-14)24(5)27(25)20(2,3)4/h6-12,19H,1,13H2,2-5H3
InChIKeyMNVUDTZIOVIQCD-UHFFFAOYSA-N
XLogP5.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide (CID 166514462) is N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide is C=CCOc1ccc(Cl)c(Cl)c1C(c1ccncc1)N(C)S(=O)C(C)(C)C.
What is the InChIKey of N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is MNVUDTZIOVIQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2S/c1-6-13-26-16-8-7-15(21)18(22)17(16)19(14-9-11-23-12-10-14)24(5)27(25)20(2,3)4/h6-12,19H,1,13H2,2-5H3.
What are the key properties of N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide?
N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 427.40 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-6-prop-2-enoxyphenyl)-pyridin-4-ylmethyl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 166514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).