N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide

C26H30F2N6O4S — CID 25072425

IUPACN-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
SMILESCC1(COc2c(N3CCN(S(=O)(=O)NCc4ccc(N)cc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H30F2N6O4S/c1-26(6-7-26)17-38-24-23(16-30-34(25(24)35)22-13-19(27)12-20(28)14-22)32-8-10-33(11-9-32)39(36,37)31-15-18-2-4-21(29)5-3-18/h2-5,12-14,16,31H,6-11,15,17,29H2,1H3
InChIKeyJQDFGIWQGRQPEL-UHFFFAOYSA-N
MW560.63 g/mol
LogP2.43
Rot. Bonds9

About N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide

N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide (PubChem CID 25072425) has the molecular formula C26H30F2N6O4S and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
PubChem CID25072425
Molecular FormulaC26H30F2N6O4S
Molecular Weight560.63 g/mol
Exact Mass560.20
IUPAC NameN-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide
SMILESCC1(COc2c(N3CCN(S(=O)(=O)NCc4ccc(N)cc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1
InChIInChI=1S/C26H30F2N6O4S/c1-26(6-7-26)17-38-24-23(16-30-34(25(24)35)22-13-19(27)12-20(28)14-22)32-8-10-33(11-9-32)39(36,37)31-15-18-2-4-21(29)5-3-18/h2-5,12-14,16,31H,6-11,15,17,29H2,1H3
InChIKeyJQDFGIWQGRQPEL-UHFFFAOYSA-N
XLogP2.43
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide (CID 25072425) is N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide is CC1(COc2c(N3CCN(S(=O)(=O)NCc4ccc(N)cc4)CC3)cnn(-c3cc(F)cc(F)c3)c2=O)CC1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
The InChIKey is JQDFGIWQGRQPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O4S/c1-26(6-7-26)17-38-24-23(16-30-34(25(24)35)22-13-19(27)12-20(28)14-22)32-8-10-33(11-9-32)39(36,37)31-15-18-2-4-21(29)5-3-18/h2-5,12-14,16,31H,6-11,15,17,29H2,1H3.
What are the key properties of N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide?
N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide has a molecular weight of 560.63 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-[1-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)methoxy]-6-oxopyridazin-4-yl]piperazine-1-sulfonamide is sourced from PubChem (CID 25072425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).