N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide

C23H25N7O4S2 — CID 171442939

IUPACN-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide
SMILESO=Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCNCC3)nn2)ccc1NCCSc1ccccc1
InChIInChI=1S/C23H25N7O4S2/c31-23(20-8-9-22(27-26-20)30-13-10-24-11-14-30)29-36(33,34)18-6-7-19(21(16-18)28-32)25-12-15-35-17-4-2-1-3-5-17/h1-9,16,24-25H,10-15H2,(H,29,31)
InChIKeyKWJYPSWSUPFVDS-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.61
Rot. Bonds10

About N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide

N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide (PubChem CID 171442939) has the molecular formula C23H25N7O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide
PubChem CID171442939
Molecular FormulaC23H25N7O4S2
Molecular Weight527.63 g/mol
Exact Mass527.14
IUPAC NameN-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide
SMILESO=Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCNCC3)nn2)ccc1NCCSc1ccccc1
InChIInChI=1S/C23H25N7O4S2/c31-23(20-8-9-22(27-26-20)30-13-10-24-11-14-30)29-36(33,34)18-6-7-19(21(16-18)28-32)25-12-15-35-17-4-2-1-3-5-17/h1-9,16,24-25H,10-15H2,(H,29,31)
InChIKeyKWJYPSWSUPFVDS-UHFFFAOYSA-N
XLogP2.61
TPSA145.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 171442920
N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 88935008
6-[4-[3-tert-butyl-5-(3-hydroxyphenyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272413
6-[4-[3-[2-(3-ethoxyphenyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271769
6-[4-[[2-(3-ethoxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169273281
6-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169273025
6-[4-[[4-(5-hydroxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271720
6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272365
6-[4-[[3-(5-hydroxy-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272546
6-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272336
6-[4-[3-tert-butyl-5-(5-ethoxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylpyridazine-3-carboxamide
CID 169271479
6-[4-[3-[4-(5-ethoxy-3-pyridinyl)pyrazol-1-yl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 169272190

Frequently Asked Questions

What is the IUPAC name of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide?
The IUPAC name of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide (CID 171442939) is N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide.
What is the SMILES notation for N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide?
The canonical SMILES for N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide is O=Nc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCNCC3)nn2)ccc1NCCSc1ccccc1.
What is the InChIKey of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide?
The InChIKey is KWJYPSWSUPFVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S2/c31-23(20-8-9-22(27-26-20)30-13-10-24-11-14-30)29-36(33,34)18-6-7-19(21(16-18)28-32)25-12-15-35-17-4-2-1-3-5-17/h1-9,16,24-25H,10-15H2,(H,29,31).
What are the key properties of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide?
N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide is sourced from PubChem (CID 171442939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).