N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide

C28H29ClN4O3S — CID 163701887

IUPACN-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide
SMILESCCN(CCNS(=O)Cc1ccccc1)c1cnn(-c2ccccc2)c(=O)c1OCc1cccc(Cl)c1
InChIInChI=1S/C28H29ClN4O3S/c1-2-32(17-16-31-37(35)21-22-10-5-3-6-11-22)26-19-30-33(25-14-7-4-8-15-25)28(34)27(26)36-20-23-12-9-13-24(29)18-23/h3-15,18-19,31H,2,16-17,20-21H2,1H3
InChIKeyTZUHDOKDGLSTLW-UHFFFAOYSA-N
MW537.09 g/mol
LogP4.74
Rot. Bonds12

About N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide

N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide (PubChem CID 163701887) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide.

Molecular Properties

Compound NameN-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide
PubChem CID163701887
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC NameN-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide
SMILESCCN(CCNS(=O)Cc1ccccc1)c1cnn(-c2ccccc2)c(=O)c1OCc1cccc(Cl)c1
InChIInChI=1S/C28H29ClN4O3S/c1-2-32(17-16-31-37(35)21-22-10-5-3-6-11-22)26-19-30-33(25-14-7-4-8-15-25)28(34)27(26)36-20-23-12-9-13-24(29)18-23/h3-15,18-19,31H,2,16-17,20-21H2,1H3
InChIKeyTZUHDOKDGLSTLW-UHFFFAOYSA-N
XLogP4.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.09
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide?
The IUPAC name of N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide (CID 163701887) is N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide.
What is the SMILES notation for N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide?
The canonical SMILES for N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide is CCN(CCNS(=O)Cc1ccccc1)c1cnn(-c2ccccc2)c(=O)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide?
The InChIKey is TZUHDOKDGLSTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c1-2-32(17-16-31-37(35)21-22-10-5-3-6-11-22)26-19-30-33(25-14-7-4-8-15-25)28(34)27(26)36-20-23-12-9-13-24(29)18-23/h3-15,18-19,31H,2,16-17,20-21H2,1H3.
What are the key properties of N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide?
N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide has a molecular weight of 537.09 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(3-chlorophenyl)methoxy]-6-oxo-1-phenylpyridazin-4-yl]-ethylamino]ethyl]-1-phenylmethanesulfinamide is sourced from PubChem (CID 163701887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).