2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C17H18N4O4S — CID 7502715

IUPAC2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NC[C@@H]1CCCO1
InChIInChI=1S/C17H18N4O4S/c22-16(18-10-14-5-2-8-25-14)11-26-17-7-6-15(19-20-17)12-3-1-4-13(9-12)21(23)24/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,18,22)/t14-/m0/s1
InChIKeyMKCFSAGIEPPPFC-AWEZNQCLSA-N
MW374.42 g/mol
LogP2.44
Rot. Bonds7

About 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 7502715) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID7502715
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NC[C@@H]1CCCO1
InChIInChI=1S/C17H18N4O4S/c22-16(18-10-14-5-2-8-25-14)11-26-17-7-6-15(19-20-17)12-3-1-4-13(9-12)21(23)24/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,18,22)/t14-/m0/s1
InChIKeyMKCFSAGIEPPPFC-AWEZNQCLSA-N
XLogP2.44
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-ethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7206133
N-[[(2R)-oxolan-2-yl]methyl]-2-[6-(2,4,5-trimethylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7673113
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205900
N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 45497454
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205910
2-[6-(2,4-dimethylphenyl)pyridazin-3-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672766
N-[(4-fluorophenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502709
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
2-[6-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92687611
N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 18562234
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 7502715) is 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is MKCFSAGIEPPPFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O4S/c22-16(18-10-14-5-2-8-25-14)11-26-17-7-6-15(19-20-17)12-3-1-4-13(9-12)21(23)24/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,18,22)/t14-/m0/s1.
What are the key properties of 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 374.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7502715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).