2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide

C22H24N6O4S — CID 10310793

IUPAC2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
SMILESNC(N)=Nc1ccc(CNC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H24N6O4S/c23-22(24)26-18-10-8-16(9-11-18)13-25-20(29)14-28-12-4-7-19(21(28)30)27-33(31,32)15-17-5-2-1-3-6-17/h1-12,27H,13-15H2,(H,25,29)(H4,23,24,26)
InChIKeyRICZKJIKQRGIPS-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.01
Rot. Bonds9

About 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide

2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide (PubChem CID 10310793) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
PubChem CID10310793
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
SMILESNC(N)=Nc1ccc(CNC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C22H24N6O4S/c23-22(24)26-18-10-8-16(9-11-18)13-25-20(29)14-28-12-4-7-19(21(28)30)27-33(31,32)15-17-5-2-1-3-6-17/h1-12,27H,13-15H2,(H,25,29)(H4,23,24,26)
InChIKeyRICZKJIKQRGIPS-UHFFFAOYSA-N
XLogP1.01
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide (CID 10310793) is 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide is NC(N)=Nc1ccc(CNC(=O)Cn2cccc(NS(=O)(=O)Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide?
The InChIKey is RICZKJIKQRGIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c23-22(24)26-18-10-8-16(9-11-18)13-25-20(29)14-28-12-4-7-19(21(28)30)27-33(31,32)15-17-5-2-1-3-6-17/h1-12,27H,13-15H2,(H,25,29)(H4,23,24,26).
What are the key properties of 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide?
2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2-oxo-1-pyridinyl]-N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide is sourced from PubChem (CID 10310793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).