N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide

C26H30ClFN6O4S — CID 25073043

IUPACN-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
SMILESCC1(COc2c(N3CCN(S(=O)(=O)NCc4ccc(F)c(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C26H30ClFN6O4S/c1-26(7-8-26)17-38-24-23(16-30-34(25(24)35)20-4-2-3-19(27)14-20)32-9-11-33(12-10-32)39(36,37)31-15-18-5-6-21(28)22(29)13-18/h2-6,13-14,16,31H,7-12,15,17,29H2,1H3
InChIKeyHFARWHYHCLNXSE-UHFFFAOYSA-N
MW577.08 g/mol
LogP2.94
Rot. Bonds9

About N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide

N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide (PubChem CID 25073043) has the molecular formula C26H30ClFN6O4S and a molecular weight of 577.08 g/mol. Its IUPAC name is N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
PubChem CID25073043
Molecular FormulaC26H30ClFN6O4S
Molecular Weight577.08 g/mol
Exact Mass576.17
IUPAC NameN-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
SMILESCC1(COc2c(N3CCN(S(=O)(=O)NCc4ccc(F)c(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1
InChIInChI=1S/C26H30ClFN6O4S/c1-26(7-8-26)17-38-24-23(16-30-34(25(24)35)20-4-2-3-19(27)14-20)32-9-11-33(12-10-32)39(36,37)31-15-18-5-6-21(28)22(29)13-18/h2-6,13-14,16,31H,7-12,15,17,29H2,1H3
InChIKeyHFARWHYHCLNXSE-UHFFFAOYSA-N
XLogP2.94
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
The IUPAC name of N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide (CID 25073043) is N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide is CC1(COc2c(N3CCN(S(=O)(=O)NCc4ccc(F)c(N)c4)CC3)cnn(-c3cccc(Cl)c3)c2=O)CC1.
What is the InChIKey of N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
The InChIKey is HFARWHYHCLNXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O4S/c1-26(7-8-26)17-38-24-23(16-30-34(25(24)35)20-4-2-3-19(27)14-20)32-9-11-33(12-10-32)39(36,37)31-15-18-5-6-21(28)22(29)13-18/h2-6,13-14,16,31H,7-12,15,17,29H2,1H3.
What are the key properties of N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide has a molecular weight of 577.08 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-fluorophenyl)methyl]-4-[1-(3-chlorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 25073043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).