N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C17H19FN4O4S — CID 6160791

IUPACN,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C\c2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN4O4S/c1-3-21(4-2)27(25,26)15-8-9-16(17(11-15)22(23)24)20-19-12-13-6-5-7-14(18)10-13/h5-12,20H,3-4H2,1-2H3/b19-12-
InChIKeyJMQFNBRTZQANEN-UNOMPAQXSA-N
MW394.43 g/mol
LogP3.21
Rot. Bonds8

About N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 6160791) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID6160791
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC NameN,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C\c2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN4O4S/c1-3-21(4-2)27(25,26)15-8-9-16(17(11-15)22(23)24)20-19-12-13-6-5-7-14(18)10-13/h5-12,20H,3-4H2,1-2H3/b19-12-
InChIKeyJMQFNBRTZQANEN-UNOMPAQXSA-N
XLogP3.21
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4587772
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
N,N-diethyl-4-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6150101
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135615876
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6141921
N,N-diethyl-4-[2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4059876
N,N-diethyl-3-nitro-4-[(2Z)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 6076366
4-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3354356

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 6160791) is N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C\c2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is JMQFNBRTZQANEN-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-3-21(4-2)27(25,26)15-8-9-16(17(11-15)22(23)24)20-19-12-13-6-5-7-14(18)10-13/h5-12,20H,3-4H2,1-2H3/b19-12-.
What are the key properties of N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 394.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 6160791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).