N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

C17H20N4O7S — CID 4054948

IUPACN,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C17H20N4O7S/c1-3-20(4-2)29(27,28)15-9-12(21(25)26)6-7-13(15)19-18-10-11-5-8-14(22)17(24)16(11)23/h5-10,19,22-24H,3-4H2,1-2H3
InChIKeyPAYLNSYWMHGXER-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.19
Rot. Bonds8

About N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide

N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 4054948) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
PubChem CID4054948
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC NameN,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C17H20N4O7S/c1-3-20(4-2)29(27,28)15-9-12(21(25)26)6-7-13(15)19-18-10-11-5-8-14(22)17(24)16(11)23/h5-10,19,22-24H,3-4H2,1-2H3
InChIKeyPAYLNSYWMHGXER-UHFFFAOYSA-N
XLogP2.19
TPSA165.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
N,N-diethyl-2-[2-(3-methylbutan-2-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 3265432
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
4-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3354356
N,N-diethyl-2-[(2Z)-2-[[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9390947
N,N-diethyl-2-[(2Z)-2-[(5-morpholin-4-ylthiophen-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 6145031
N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137285813
5-(diethylamino)-2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135559916
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide (CID 4054948) is N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is PAYLNSYWMHGXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-3-20(4-2)29(27,28)15-9-12(21(25)26)6-7-13(15)19-18-10-11-5-8-14(22)17(24)16(11)23/h5-10,19,22-24H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide?
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 424.44 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 4054948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).