N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide

C18H19F3N4O4S — CID 4663452

IUPACN,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O4S/c1-3-24(4-2)30(28,29)17-11-15(25(26)27)9-10-16(17)23-22-12-13-5-7-14(8-6-13)18(19,20)21/h5-12,23H,3-4H2,1-2H3
InChIKeyPMTLJNOPJCYKDM-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.09
Rot. Bonds8

About N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide

N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 4663452) has the molecular formula C18H19F3N4O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
PubChem CID4663452
Molecular FormulaC18H19F3N4O4S
Molecular Weight444.44 g/mol
Exact Mass444.11
IUPAC NameN,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3N4O4S/c1-3-24(4-2)30(28,29)17-11-15(25(26)27)9-10-16(17)23-22-12-13-5-7-14(8-6-13)18(19,20)21/h5-12,23H,3-4H2,1-2H3
InChIKeyPMTLJNOPJCYKDM-UHFFFAOYSA-N
XLogP4.09
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.09
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-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598
N-(4-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4289147
N-(2-chlorophenyl)-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4994972
N,N-diethyl-2-[(2Z)-2-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9390947
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N,N-diethyl-2-[(2Z)-2-[(5-morpholin-4-ylthiophen-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 6145031

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide (CID 4663452) is N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is PMTLJNOPJCYKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4S/c1-3-24(4-2)30(28,29)17-11-15(25(26)27)9-10-16(17)23-22-12-13-5-7-14(8-6-13)18(19,20)21/h5-12,23H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide?
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 4663452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).