methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide

C22H32N4O5S — CID 87217859

IUPACmethanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
SMILESCNCCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCCC3)c1.CS(=O)(=O)O
InChIInChI=1S/C21H28N4O2.CH4O3S/c1-22-13-6-5-12-19(26)23-16-9-7-8-15(14-16)20-17-10-3-2-4-11-18(17)21(27)25-24-20;1-5(2,3)4/h7-9,14,22H,2-6,10-13H2,1H3,(H,23,26)(H,25,27);1H3,(H,2,3,4)
InChIKeyVXQFTJHVSHWHFK-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.54
Rot. Bonds7

About methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide

methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide (PubChem CID 87217859) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Namemethanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
PubChem CID87217859
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Namemethanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
SMILESCNCCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCCC3)c1.CS(=O)(=O)O
InChIInChI=1S/C21H28N4O2.CH4O3S/c1-22-13-6-5-12-19(26)23-16-9-7-8-15(14-16)20-17-10-3-2-4-11-18(17)21(27)25-24-20;1-5(2,3)4/h7-9,14,22H,2-6,10-13H2,1H3,(H,23,26)(H,25,27);1H3,(H,2,3,4)
InChIKeyVXQFTJHVSHWHFK-UHFFFAOYSA-N
XLogP2.54
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide?
The IUPAC name of methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide (CID 87217859) is methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide.
What is the SMILES notation for methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide?
The canonical SMILES for methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide is CNCCCCC(=O)Nc1cccc(-c2n[nH]c(=O)c3c2CCCCC3)c1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide?
The InChIKey is VXQFTJHVSHWHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.CH4O3S/c1-22-13-6-5-12-19(26)23-16-9-7-8-15(14-16)20-17-10-3-2-4-11-18(17)21(27)25-24-20;1-5(2,3)4/h7-9,14,22H,2-6,10-13H2,1H3,(H,23,26)(H,25,27);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide?
methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide has a molecular weight of 464.59 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 87217859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).