2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C20H18N4O3S — CID 5223751

IUPAC2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCC(c1ccccc1)n1c(N)c(S(=O)(=O)c2ccccc2)c2cn[nH]c(=O)c21
InChIInChI=1S/C20H18N4O3S/c1-13(14-8-4-2-5-9-14)24-17-16(12-22-23-20(17)25)18(19(24)21)28(26,27)15-10-6-3-7-11-15/h2-13H,21H2,1H3,(H,23,25)
InChIKeyQWWPLFGYRNQQHQ-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.75
Rot. Bonds4

About 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one

2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 5223751) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID5223751
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESCC(c1ccccc1)n1c(N)c(S(=O)(=O)c2ccccc2)c2cn[nH]c(=O)c21
InChIInChI=1S/C20H18N4O3S/c1-13(14-8-4-2-5-9-14)24-17-16(12-22-23-20(17)25)18(19(24)21)28(26,27)15-10-6-3-7-11-15/h2-13H,21H2,1H3,(H,23,25)
InChIKeyQWWPLFGYRNQQHQ-UHFFFAOYSA-N
XLogP2.75
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 12914074
9-(1-phenylethyl)carbazole
CID 154375313
2-amino-3-(benzenesulfonyl)-1-methylquinolin-4-one
CID 12554174
1-[(1S)-1-phenylethyl]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2035831
4-(benzenesulfonyl)-5-methylsulfanyl-1H-pyrazole
CID 154446756
2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)-N-propan-2-ylbutanamide
CID 56685897
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046
(2R)-N-butyl-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)propanamide
CID 92668774
N-[3-(benzenesulfonyl)-1-(1-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
CID 3829586
4-methyl-1-(1-phenylethyl)pyrazol-5-amine
CID 43148081
5-(benzenesulfonyl)-1H-indazol-3-amine
CID 66736165

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 5223751) is 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one is CC(c1ccccc1)n1c(N)c(S(=O)(=O)c2ccccc2)c2cn[nH]c(=O)c21.
What is the InChIKey of 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is QWWPLFGYRNQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13(14-8-4-2-5-9-14)24-17-16(12-22-23-20(17)25)18(19(24)21)28(26,27)15-10-6-3-7-11-15/h2-13H,21H2,1H3,(H,23,25).
What are the key properties of 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 394.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(benzenesulfonyl)-1-(1-phenylethyl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 5223751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).