4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C17H13ClN4O5S — CID 18280389

IUPAC4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O5S/c18-12-3-1-11(2-4-12)17-8-5-13(27-17)10-20-21-15-7-6-14(28(19,25)26)9-16(15)22(23)24/h1-10,21H,(H2,19,25,26)/b20-10+
InChIKeyRXDOKQJMXQPGMH-KEBDBYFISA-N
MW420.83 g/mol
LogP3.60
Rot. Bonds6

About 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 18280389) has the molecular formula C17H13ClN4O5S and a molecular weight of 420.83 g/mol. Its IUPAC name is 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID18280389
Molecular FormulaC17H13ClN4O5S
Molecular Weight420.83 g/mol
Exact Mass420.03
IUPAC Name4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O5S/c18-12-3-1-11(2-4-12)17-8-5-13(27-17)10-20-21-15-7-6-14(28(19,25)26)9-16(15)22(23)24/h1-10,21H,(H2,19,25,26)/b20-10+
InChIKeyRXDOKQJMXQPGMH-KEBDBYFISA-N
XLogP3.60
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 53.60
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

4-[5-[[(4-sulfamoylphenyl)hydrazinylidene]methyl]furan-2-yl]benzenesulfonamide
CID 50883679
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 5339495
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
4-[2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]benzenesulfonamide
CID 3765394
4-[5-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]furan-2-yl]benzonitrile
CID 126101540
4-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4077408
3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 135752106
4-[(2Z)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6043053
4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4230490
3-nitro-4-[2-[(2,4,6-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 3424586
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 18280389) is 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is RXDOKQJMXQPGMH-KEBDBYFISA-N. The full InChI is InChI=1S/C17H13ClN4O5S/c18-12-3-1-11(2-4-12)17-8-5-13(27-17)10-20-21-15-7-6-14(28(19,25)26)9-16(15)22(23)24/h1-10,21H,(H2,19,25,26)/b20-10+.
What are the key properties of 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 420.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18280389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).