N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide

C18H22F2N6O5S — CID 12044277

IUPACN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H22F2N6O5S/c1-11-2-5-15(25-32(29,30)10-12-3-4-13(19)14(20)8-12)17(28)26(11)9-16(27)23-6-7-31-24-18(21)22/h2-5,8,25H,6-7,9-10H2,1H3,(H,23,27)(H4,21,22,24)
InChIKeyZQVVVLLGJSDETB-UHFFFAOYSA-N
MW472.47 g/mol
LogP-0.30
Rot. Bonds10

About N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide

N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide (PubChem CID 12044277) has the molecular formula C18H22F2N6O5S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
PubChem CID12044277
Molecular FormulaC18H22F2N6O5S
Molecular Weight472.47 g/mol
Exact Mass472.13
IUPAC NameN-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C18H22F2N6O5S/c1-11-2-5-15(25-32(29,30)10-12-3-4-13(19)14(20)8-12)17(28)26(11)9-16(27)23-6-7-31-24-18(21)22/h2-5,8,25H,6-7,9-10H2,1H3,(H,23,27)(H4,21,22,24)
InChIKeyZQVVVLLGJSDETB-UHFFFAOYSA-N
XLogP-0.30
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 5-0.30
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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Related Compounds

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxopyridin-1-yl]acetamide
CID 15887336
N-(3-Guanidino-3-oxo-propyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 9889864
N-[(2,5-Difluorophenyl)methyl]-2-(3-ethanesulfonamido-6-methyl-2-oxo-1,2-dihydropyridin-1-YL)acetamide
CID 91903338
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]pyridin-1-yl]acetamide
CID 9848994
N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(2-fluorophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 9873313
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylsulfonylamino]pyridin-1-yl]acetamide
CID 9935891
N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(2,5-difluorophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 9938844
N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(3-fluorophenyl)methylsulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 9960223
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-1-pyridinyl]acetamide
CID 12044282
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 15887341
2-[3-[(2-chloro-6-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 15887343
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(2-fluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 15887344

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide (CID 12044277) is N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)Cc2ccc(F)c(F)c2)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide?
The InChIKey is ZQVVVLLGJSDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O5S/c1-11-2-5-15(25-32(29,30)10-12-3-4-13(19)14(20)8-12)17(28)26(11)9-16(27)23-6-7-31-24-18(21)22/h2-5,8,25H,6-7,9-10H2,1H3,(H,23,27)(H4,21,22,24).
What are the key properties of N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide?
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide has a molecular weight of 472.47 g/mol, XLogP of -0.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-difluorophenyl)methylsulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 12044277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).