4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C15H14F2N4O6S — CID 3349338

IUPAC4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(C=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C15H14F2N4O6S/c1-26-14-6-9(2-5-13(14)27-15(16)17)8-19-20-11-4-3-10(28(18,24)25)7-12(11)21(22)23/h2-8,15,20H,1H3,(H2,18,24,25)
InChIKeyQWRIQPSPIXTHTM-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.30
Rot. Bonds8

About 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 3349338) has the molecular formula C15H14F2N4O6S and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID3349338
Molecular FormulaC15H14F2N4O6S
Molecular Weight416.36 g/mol
Exact Mass416.06
IUPAC Name4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCOc1cc(C=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C15H14F2N4O6S/c1-26-14-6-9(2-5-13(14)27-15(16)17)8-19-20-11-4-3-10(28(18,24)25)7-12(11)21(22)23/h2-8,15,20H,1H3,(H2,18,24,25)
InChIKeyQWRIQPSPIXTHTM-UHFFFAOYSA-N
XLogP2.30
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 3349338) is 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is COc1cc(C=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is QWRIQPSPIXTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O6S/c1-26-14-6-9(2-5-13(14)27-15(16)17)8-19-20-11-4-3-10(28(18,24)25)7-12(11)21(22)23/h2-8,15,20H,1H3,(H2,18,24,25).
What are the key properties of 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 416.36 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3349338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).