3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine

C20H18Cl2N4O3S — CID 174952727

IUPAC3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine
SMILESCC(=O)Nc1cncc(-c2ccc(CN)c(N(c3cccc(Cl)c3Cl)S(=O)O)c2)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-12(27)25-16-7-15(10-24-11-16)13-5-6-14(9-23)19(8-13)26(30(28)29)18-4-2-3-17(21)20(18)22/h2-8,10-11H,9,23H2,1H3,(H,25,27)(H,28,29)
InChIKeyXQNGEPTXTKPLBZ-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.75
Rot. Bonds6

About 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine

3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine (PubChem CID 174952727) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine.

Molecular Properties

Compound Name3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine
PubChem CID174952727
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Name3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine
SMILESCC(=O)Nc1cncc(-c2ccc(CN)c(N(c3cccc(Cl)c3Cl)S(=O)O)c2)c1
InChIInChI=1S/C20H18Cl2N4O3S/c1-12(27)25-16-7-15(10-24-11-16)13-5-6-14(9-23)19(8-13)26(30(28)29)18-4-2-3-17(21)20(18)22/h2-8,10-11H,9,23H2,1H3,(H,25,27)(H,28,29)
InChIKeyXQNGEPTXTKPLBZ-UHFFFAOYSA-N
XLogP4.75
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine?
The IUPAC name of 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine (CID 174952727) is 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine.
What is the SMILES notation for 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine?
The canonical SMILES for 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine is CC(=O)Nc1cncc(-c2ccc(CN)c(N(c3cccc(Cl)c3Cl)S(=O)O)c2)c1.
What is the InChIKey of 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine?
The InChIKey is XQNGEPTXTKPLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-12(27)25-16-7-15(10-24-11-16)13-5-6-14(9-23)19(8-13)26(30(28)29)18-4-2-3-17(21)20(18)22/h2-8,10-11H,9,23H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine?
3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine has a molecular weight of 465.36 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[4-(aminomethyl)-3-(2,3-dichloro-N-sulfinoanilino)phenyl]pyridine is sourced from PubChem (CID 174952727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).