N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide

C19H23N5O5S — CID 42991076

IUPACN-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H23N5O5S/c1-4-23(5-2)30(28,29)19-12-17(24(26)27)10-11-18(19)22-20-13-15-6-8-16(9-7-15)21-14(3)25/h6-13,22H,4-5H2,1-3H3,(H,21,25)/b20-13+
InChIKeyJXMHAGFEQHZTFT-DEDYPNTBSA-N
MW433.49 g/mol
LogP3.03
Rot. Bonds9

About N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide

N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide (PubChem CID 42991076) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
PubChem CID42991076
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC NameN-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H23N5O5S/c1-4-23(5-2)30(28,29)19-12-17(24(26)27)10-11-18(19)22-20-13-15-6-8-16(9-7-15)21-14(3)25/h6-13,22H,4-5H2,1-3H3,(H,21,25)/b20-13+
InChIKeyJXMHAGFEQHZTFT-DEDYPNTBSA-N
XLogP3.03
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,N-diethyl-5-nitro-2-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzenesulfonamide
CID 4663452
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,N-diethyl-5-nitro-2-[2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4054948
N-[4-[(Z)-[[2-[(2-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 6511098
N,N-diethyl-2-[(2Z)-2-[(3R)-3-methylpentan-2-ylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 9060854
N,N-diethyl-2-[2-(3-methylbutan-2-ylidene)hydrazinyl]-5-nitrobenzenesulfonamide
CID 3265432
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-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
4-[[[4-(diethylsulfamoyl)-2-nitrophenyl]hydrazinylidene]methyl]benzoic acid
CID 4223142
N-butyl-N-ethyl-2-[2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 137172506
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide (CID 42991076) is N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide?
The InChIKey is JXMHAGFEQHZTFT-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-4-23(5-2)30(28,29)19-12-17(24(26)27)10-11-18(19)22-20-13-15-6-8-16(9-7-15)21-14(3)25/h6-13,22H,4-5H2,1-3H3,(H,21,25)/b20-13+.
What are the key properties of N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide has a molecular weight of 433.49 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 42991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).