N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C18H21FN4O4S — CID 18285480

IUPACN,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccc(F)c1
InChIInChI=1S/C18H21FN4O4S/c1-4-22(5-2)28(26,27)18-12-16(23(24)25)9-10-17(18)21-20-13(3)14-7-6-8-15(19)11-14/h6-12,21H,4-5H2,1-3H3/b20-13+
InChIKeyILKBZSPARYIAAU-DEDYPNTBSA-N
MW408.46 g/mol
LogP3.60
Rot. Bonds8

About N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 18285480) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID18285480
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC NameN,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccc(F)c1
InChIInChI=1S/C18H21FN4O4S/c1-4-22(5-2)28(26,27)18-12-16(23(24)25)9-10-17(18)21-20-13(3)14-7-6-8-15(19)11-14/h6-12,21H,4-5H2,1-3H3/b20-13+
InChIKeyILKBZSPARYIAAU-DEDYPNTBSA-N
XLogP3.60
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.60
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

2-[2-[1-[4-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-N,N-diethyl-5-nitrobenzenesulfonamide
CID 3976552
N,N-diethyl-5-nitro-2-[(2E)-2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 46803816
N,N-diethyl-2-[2-[1-(furan-2-yl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 5176935
N,N-diethyl-2-[2-(3-methylbutan-2-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 3265432
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854
4-[(2Z)-2-[1-(3-chlorophenyl)ethylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 6088482
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 18285480) is N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccc(F)c1.
What is the InChIKey of N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is ILKBZSPARYIAAU-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-4-22(5-2)28(26,27)18-12-16(23(24)25)9-10-17(18)21-20-13(3)14-7-6-8-15(19)11-14/h6-12,21H,4-5H2,1-3H3/b20-13+.
What are the key properties of N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 408.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2E)-2-[1-(3-fluorophenyl)ethylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18285480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).