2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C18H22ClFN6O5S — CID 15887343

IUPAC2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2c(F)cccc2Cl)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H22ClFN6O5S/c1-11-5-6-15(25-32(29,30)10-12-13(19)3-2-4-14(12)20)17(28)26(11)9-16(27)23-7-8-31-24-18(21)22/h2-6,25H,7-10H2,1H3,(H,23,27)(H4,21,22,24)
InChIKeyPJPOOKGPJPVZHT-UHFFFAOYSA-N
MW488.93 g/mol
LogP0.21
Rot. Bonds10

About 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 15887343) has the molecular formula C18H22ClFN6O5S and a molecular weight of 488.93 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID15887343
Molecular FormulaC18H22ClFN6O5S
Molecular Weight488.93 g/mol
Exact Mass488.10
IUPAC Name2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2c(F)cccc2Cl)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H22ClFN6O5S/c1-11-5-6-15(25-32(29,30)10-12-13(19)3-2-4-14(12)20)17(28)26(11)9-16(27)23-7-8-31-24-18(21)22/h2-6,25H,7-10H2,1H3,(H,23,27)(H4,21,22,24)
InChIKeyPJPOOKGPJPVZHT-UHFFFAOYSA-N
XLogP0.21
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 50.21
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 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 15887343) is 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is Cc1ccc(NS(=O)(=O)Cc2c(F)cccc2Cl)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is PJPOOKGPJPVZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN6O5S/c1-11-5-6-15(25-32(29,30)10-12-13(19)3-2-4-14(12)20)17(28)26(11)9-16(27)23-7-8-31-24-18(21)22/h2-6,25H,7-10H2,1H3,(H,23,27)(H4,21,22,24).
What are the key properties of 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 488.93 g/mol, XLogP of 0.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 15887343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).