N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide

C20H24N4O4S — CID 6141921

IUPACN,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C\C(C)=C\c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4S/c1-4-23(5-2)29(27,28)18-11-12-19(20(14-18)24(25)26)22-21-15-16(3)13-17-9-7-6-8-10-17/h6-15,22H,4-5H2,1-3H3/b16-13+,21-15-
InChIKeyXRVPNVYZSALNFC-WLWZMOCUSA-N
MW416.50 g/mol
LogP4.13
Rot. Bonds9

About N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide (PubChem CID 6141921) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
PubChem CID6141921
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/N=C\C(C)=C\c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4S/c1-4-23(5-2)29(27,28)18-11-12-19(20(14-18)24(25)26)22-21-15-16(3)13-17-9-7-6-8-10-17/h6-15,22H,4-5H2,1-3H3/b16-13+,21-15-
InChIKeyXRVPNVYZSALNFC-WLWZMOCUSA-N
XLogP4.13
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.13
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

4-[2-(2-benzylideneheptylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 5025810
N,N-diethyl-3-nitro-4-[2-[(4-phenylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 5238096
N-(2,4-dimethylphenyl)-4-[2-(2-methyl-3-phenylprop-2-enylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3394685
N,N-diethyl-4-[(2Z)-2-[(3-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6160791
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N,N-diethyl-4-[(2Z)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6092153
N,N-diethyl-3-nitro-4-[2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 4022283
N,N-diethyl-4-[2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5200673
N,N-diethyl-4-(2-fluoren-9-ylidenehydrazinyl)-3-nitrobenzenesulfonamide
CID 5215796
4-[(E,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylprop-1-enyl]phenol
CID 135590960
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4587772
N,N-diethyl-4-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135599024

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide (CID 6141921) is N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/N=C\C(C)=C\c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
The InChIKey is XRVPNVYZSALNFC-WLWZMOCUSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-23(5-2)29(27,28)18-11-12-19(20(14-18)24(25)26)22-21-15-16(3)13-17-9-7-6-8-10-17/h6-15,22H,4-5H2,1-3H3/b16-13+,21-15-.
What are the key properties of N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(2Z)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 4.13, 9 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-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 6141921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).