2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide

C17H19N3O5S2 — CID 2818604

IUPAC2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
SMILESCC(C)c1ccc(S(=O)(=O)NNC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O5S2/c1-12(2)13-7-9-14(10-8-13)27(24,25)19-18-17(21)11-26-16-6-4-3-5-15(16)20(22)23/h3-10,12,19H,11H2,1-2H3,(H,18,21)
InChIKeySBKJGMCNWVEOCO-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.82
Rot. Bonds8

About 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide

2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide (PubChem CID 2818604) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
PubChem CID2818604
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Name2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
SMILESCC(C)c1ccc(S(=O)(=O)NNC(=O)CSc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O5S2/c1-12(2)13-7-9-14(10-8-13)27(24,25)19-18-17(21)11-26-16-6-4-3-5-15(16)20(22)23/h3-10,12,19H,11H2,1-2H3,(H,18,21)
InChIKeySBKJGMCNWVEOCO-UHFFFAOYSA-N
XLogP2.82
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
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'-(4-fluorophenyl)sulfonyl-2-(2-nitrophenyl)sulfanylacetohydrazide
CID 134096706
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
2-(benzimidazol-1-yl)-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8823029
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
3,4,5-trimethoxy-N'-[2-(2-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4095429
2-[2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068075
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
N'-(4-ethoxyphenyl)sulfonyl-2-phenylsulfanylacetohydrazide
CID 7478638

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide (CID 2818604) is 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide is CC(C)c1ccc(S(=O)(=O)NNC(=O)CSc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
The InChIKey is SBKJGMCNWVEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-12(2)13-7-9-14(10-8-13)27(24,25)19-18-17(21)11-26-16-6-4-3-5-15(16)20(22)23/h3-10,12,19H,11H2,1-2H3,(H,18,21).
What are the key properties of 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide has a molecular weight of 409.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfanyl-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 2818604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).