2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C25H26ClN7O5S — CID 59903109

IUPAC2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cc3cccc(Cl)c3C#N)cc2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C25H26ClN7O5S/c1-16-5-10-22(24(35)33(16)15-23(34)30-11-12-38-31-25(28)29)32-39(36,37)19-8-6-17(7-9-19)13-18-3-2-4-21(26)20(18)14-27/h2-10,32H,11-13,15H2,1H3,(H,30,34)(H4,28,29,31)
InChIKeyMMRATFAILFFXDA-UHFFFAOYSA-N
MW572.05 g/mol
LogP1.39
Rot. Bonds11

About 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 59903109) has the molecular formula C25H26ClN7O5S and a molecular weight of 572.05 g/mol. Its IUPAC name is 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID59903109
Molecular FormulaC25H26ClN7O5S
Molecular Weight572.05 g/mol
Exact Mass571.14
IUPAC Name2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cc3cccc(Cl)c3C#N)cc2)c(=O)n1CC(=O)NCCON=C(N)N
InChIInChI=1S/C25H26ClN7O5S/c1-16-5-10-22(24(35)33(16)15-23(34)30-11-12-38-31-25(28)29)32-39(36,37)19-8-6-17(7-9-19)13-18-3-2-4-21(26)20(18)14-27/h2-10,32H,11-13,15H2,1H3,(H,30,34)(H4,28,29,31)
InChIKeyMMRATFAILFFXDA-UHFFFAOYSA-N
XLogP1.39
TPSA194.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.05
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 59903109) is 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is Cc1ccc(NS(=O)(=O)c2ccc(Cc3cccc(Cl)c3C#N)cc2)c(=O)n1CC(=O)NCCON=C(N)N.
What is the InChIKey of 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is MMRATFAILFFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O5S/c1-16-5-10-22(24(35)33(16)15-23(34)30-11-12-38-31-25(28)29)32-39(36,37)19-8-6-17(7-9-19)13-18-3-2-4-21(26)20(18)14-27/h2-10,32H,11-13,15H2,1H3,(H,30,34)(H4,28,29,31).
What are the key properties of 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 572.05 g/mol, XLogP of 1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(3-chloro-2-cyanophenyl)methyl]phenyl]sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 59903109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).