4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide

C18H23FN6O5S — CID 87781014

IUPAC4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1C(CCON=C(N)N)C(N)=O
InChIInChI=1S/C18H23FN6O5S/c1-11-2-7-14(24-31(28,29)10-12-3-5-13(19)6-4-12)17(27)25(11)15(16(20)26)8-9-30-23-18(21)22/h2-7,15,24H,8-10H2,1H3,(H2,20,26)(H4,21,22,23)
InChIKeyLTTQODCHJLVBAP-UHFFFAOYSA-N
MW454.48 g/mol
LogP-0.14
Rot. Bonds10

About 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide

4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide (PubChem CID 87781014) has the molecular formula C18H23FN6O5S and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide
PubChem CID87781014
Molecular FormulaC18H23FN6O5S
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1C(CCON=C(N)N)C(N)=O
InChIInChI=1S/C18H23FN6O5S/c1-11-2-7-14(24-31(28,29)10-12-3-5-13(19)6-4-12)17(27)25(11)15(16(20)26)8-9-30-23-18(21)22/h2-7,15,24H,8-10H2,1H3,(H2,20,26)(H4,21,22,23)
InChIKeyLTTQODCHJLVBAP-UHFFFAOYSA-N
XLogP-0.14
TPSA184.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide?
The IUPAC name of 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide (CID 87781014) is 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide.
What is the SMILES notation for 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide?
The canonical SMILES for 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide is Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1C(CCON=C(N)N)C(N)=O.
What is the InChIKey of 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide?
The InChIKey is LTTQODCHJLVBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O5S/c1-11-2-7-14(24-31(28,29)10-12-3-5-13(19)6-4-12)17(27)25(11)15(16(20)26)8-9-30-23-18(21)22/h2-7,15,24H,8-10H2,1H3,(H2,20,26)(H4,21,22,23).
What are the key properties of 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide?
4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide has a molecular weight of 454.48 g/mol, XLogP of -0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)oxy-2-[3-[(4-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]butanamide is sourced from PubChem (CID 87781014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).