4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide

C16H16N4O6S — CID 4646587

IUPAC4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O6S/c1-12-5-6-15(10-16(12)20(23)24)27(25,26)18-8-7-17-11-13-3-2-4-14(9-13)19(21)22/h2-6,9-11,18H,7-8H2,1H3/b17-11+
InChIKeyQQHVHLISJXOZDF-GZTJUZNOSA-N
MW392.39 g/mol
LogP2.21
Rot. Bonds8

About 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide

4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide (PubChem CID 4646587) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide
PubChem CID4646587
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O6S/c1-12-5-6-15(10-16(12)20(23)24)27(25,26)18-8-7-17-11-13-3-2-4-14(9-13)19(21)22/h2-6,9-11,18H,7-8H2,1H3/b17-11+
InChIKeyQQHVHLISJXOZDF-GZTJUZNOSA-N
XLogP2.21
TPSA144.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
N-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 4124163
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
CID 100940371
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide (CID 4646587) is 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide?
The InChIKey is QQHVHLISJXOZDF-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-12-5-6-15(10-16(12)20(23)24)27(25,26)18-8-7-17-11-13-3-2-4-14(9-13)19(21)22/h2-6,9-11,18H,7-8H2,1H3/b17-11+.
What are the key properties of 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide?
4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide has a molecular weight of 392.39 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4646587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).