N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C19H19N7O4S — CID 122327016

IUPACN-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccc(Nc2ccc(NCCNS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)nn2)nc1
InChIInChI=1S/C19H19N7O4S/c1-12-2-5-16(21-11-12)24-18-7-6-17(25-26-18)20-8-9-22-31(28,29)13-3-4-15-14(10-13)23-19(27)30-15/h2-7,10-11,22H,8-9H2,1H3,(H,20,25)(H,23,27)(H,21,24,26)
InChIKeyHVSBNPNGVJHRCJ-UHFFFAOYSA-N
MW441.47 g/mol
LogP1.75
Rot. Bonds8

About N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122327016) has the molecular formula C19H19N7O4S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122327016
Molecular FormulaC19H19N7O4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC NameN-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccc(Nc2ccc(NCCNS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)nn2)nc1
InChIInChI=1S/C19H19N7O4S/c1-12-2-5-16(21-11-12)24-18-7-6-17(25-26-18)20-8-9-22-31(28,29)13-3-4-15-14(10-13)23-19(27)30-15/h2-7,10-11,22H,8-9H2,1H3,(H,20,25)(H,23,27)(H,21,24,26)
InChIKeyHVSBNPNGVJHRCJ-UHFFFAOYSA-N
XLogP1.75
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-3H-1,3-benzoxazole-5-sulfonamide
CID 122289513
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
4-methoxy-3-methyl-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122326780
3-fluoro-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 70702646
2,4,5-trimethyl-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122326776
N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122327044
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122328481
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122294021
N-butyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760630
2,5-dichloro-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122326772
N-[2-(dimethylamino)ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760642
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122327016) is N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1ccc(Nc2ccc(NCCNS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)nn2)nc1.
What is the InChIKey of N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is HVSBNPNGVJHRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4S/c1-12-2-5-16(21-11-12)24-18-7-6-17(25-26-18)20-8-9-22-31(28,29)13-3-4-15-14(10-13)23-19(27)30-15/h2-7,10-11,22H,8-9H2,1H3,(H,20,25)(H,23,27)(H,21,24,26).
What are the key properties of N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 441.47 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122327016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).