N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

C17H22N6O7S — CID 137172506

IUPACN-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H22N6O7S/c1-3-5-8-22(4-2)31(29,30)14-9-11(23(27)28)6-7-13(14)21-18-10-12-15(24)19-17(26)20-16(12)25/h6-7,9-10,21H,3-5,8H2,1-2H3,(H3,19,20,24,25,26)
InChIKeyZHERAVKBHLOSLF-UHFFFAOYSA-N
MW454.47 g/mol
LogP0.93
Rot. Bonds10

About N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide

N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (PubChem CID 137172506) has the molecular formula C17H22N6O7S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
PubChem CID137172506
Molecular FormulaC17H22N6O7S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC NameN-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C17H22N6O7S/c1-3-5-8-22(4-2)31(29,30)14-9-11(23(27)28)6-7-13(14)21-18-10-12-15(24)19-17(26)20-16(12)25/h6-7,9-10,21H,3-5,8H2,1-2H3,(H3,19,20,24,25,26)
InChIKeyZHERAVKBHLOSLF-UHFFFAOYSA-N
XLogP0.93
TPSA190.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

6-hydroxy-5-[[(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]-1H-pyrimidine-2,4-dione
CID 137172508
5-[[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137172517
N,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
N,N-diethyl-2-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3391598
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
N,N-diethyl-2-[(2Z)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137285813
N,N-diethyl-5-nitro-2-[(2Z)-2-(thiophen-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 9060858
N,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137035005
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-(propylamino)benzenesulfonamide
CID 60634187
5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 135580287

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide (CID 137172506) is N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
The InChIKey is ZHERAVKBHLOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O7S/c1-3-5-8-22(4-2)31(29,30)14-9-11(23(27)28)6-7-13(14)21-18-10-12-15(24)19-17(26)20-16(12)25/h6-7,9-10,21H,3-5,8H2,1-2H3,(H3,19,20,24,25,26).
What are the key properties of N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide?
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide has a molecular weight of 454.47 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 137172506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).