4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

C20H16F2N4O5S — CID 16959853

IUPAC4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16F2N4O5S/c1-31-20-5-3-2-4-18(20)25-32(29,30)14-7-9-17(19(11-14)26(27)28)24-23-12-13-6-8-15(21)16(22)10-13/h2-12,24-25H,1H3/b23-12+
InChIKeyCDFGUSXQSBHLAN-FSJBWODESA-N
MW462.43 g/mol
LogP4.13
Rot. Bonds8

About 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 16959853) has the molecular formula C20H16F2N4O5S and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID16959853
Molecular FormulaC20H16F2N4O5S
Molecular Weight462.43 g/mol
Exact Mass462.08
IUPAC Name4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16F2N4O5S/c1-31-20-5-3-2-4-18(20)25-32(29,30)14-7-9-17(19(11-14)26(27)28)24-23-12-13-6-8-15(21)16(22)10-13/h2-12,24-25H,1H3/b23-12+
InChIKeyCDFGUSXQSBHLAN-FSJBWODESA-N
XLogP4.13
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448
N-(2-methoxyphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3393446
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 16959862
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511
4-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6279235
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6281117
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
N-(2-methoxyphenyl)-4-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 42995023
2-[[4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 6051879

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 16959853) is 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is CDFGUSXQSBHLAN-FSJBWODESA-N. The full InChI is InChI=1S/C20H16F2N4O5S/c1-31-20-5-3-2-4-18(20)25-32(29,30)14-7-9-17(19(11-14)26(27)28)24-23-12-13-6-8-15(21)16(22)10-13/h2-12,24-25H,1H3/b23-12+.
What are the key properties of 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 462.43 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16959853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).