N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

C19H15ClN4O3S — CID 8699366

IUPACN-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESO=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C19H15ClN4O3S/c20-16-4-2-1-3-14(16)11-21-18(25)12-28-19-10-9-17(22-23-19)13-5-7-15(8-6-13)24(26)27/h1-10H,11-12H2,(H,21,25)
InChIKeyYOTPHJVHMRAHGB-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.11
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide

N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (PubChem CID 8699366) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
PubChem CID8699366
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
SMILESO=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C19H15ClN4O3S/c20-16-4-2-1-3-14(16)11-21-18(25)12-28-19-10-9-17(22-23-19)13-5-7-15(8-6-13)24(26)27/h1-10H,11-12H2,(H,21,25)
InChIKeyYOTPHJVHMRAHGB-UHFFFAOYSA-N
XLogP4.11
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2-chlorophenyl)methyl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8543095
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 8543348
N-[(2-chlorophenyl)methyl]-2-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 18584258
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
N-[(2-methoxyphenyl)methyl]-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936649
N-benzyl-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502583
N-[(4-fluorophenyl)methyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502709
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 2943745
N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
N-[(2-chlorophenyl)methyl]-2-quinolin-2-ylsulfanylacetamide
CID 7755233
N-[(2-chlorophenyl)methyl]-2-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanylacetamide
CID 16916971

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide (CID 8699366) is N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is O=C(CSc1ccc(-c2ccc([N+](=O)[O-])cc2)nn1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
The InChIKey is YOTPHJVHMRAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-16-4-2-1-3-14(16)11-21-18(25)12-28-19-10-9-17(22-23-19)13-5-7-15(8-6-13)24(26)27/h1-10H,11-12H2,(H,21,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide?
N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide has a molecular weight of 414.87 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide is sourced from PubChem (CID 8699366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).