N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane

C17H21Cl2N3O2S — CID 143395612

IUPACN-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane
SMILESCC.CC(=O)Nc1cc(Cl)c(Sc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O2S.C2H6/c1-7(2)10-6-13(19-20-15(10)22)23-14-11(16)4-9(5-12(14)17)18-8(3)21;1-2/h4-7H,1-3H3,(H,18,21)(H,20,22);1-2H3
InChIKeyKKPDLWGOJIWDKT-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.34
Rot. Bonds4

About N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane

N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane (PubChem CID 143395612) has the molecular formula C17H21Cl2N3O2S and a molecular weight of 402.35 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane
PubChem CID143395612
Molecular FormulaC17H21Cl2N3O2S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC NameN-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane
SMILESCC.CC(=O)Nc1cc(Cl)c(Sc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O2S.C2H6/c1-7(2)10-6-13(19-20-15(10)22)23-14-11(16)4-9(5-12(14)17)18-8(3)21;1-2/h4-7H,1-3H3,(H,18,21)(H,20,22);1-2H3
InChIKeyKKPDLWGOJIWDKT-UHFFFAOYSA-N
XLogP5.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane?
The IUPAC name of N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane (CID 143395612) is N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane.
What is the SMILES notation for N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane?
The canonical SMILES for N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane is CC.CC(=O)Nc1cc(Cl)c(Sc2cc(C(C)C)c(=O)[nH]n2)c(Cl)c1.
What is the InChIKey of N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane?
The InChIKey is KKPDLWGOJIWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2S.C2H6/c1-7(2)10-6-13(19-20-15(10)22)23-14-11(16)4-9(5-12(14)17)18-8(3)21;1-2/h4-7H,1-3H3,(H,18,21)(H,20,22);1-2H3.
What are the key properties of N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane?
N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane has a molecular weight of 402.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]acetamide;ethane is sourced from PubChem (CID 143395612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).