3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide

C16H17N3O6S — CID 135595872

IUPAC3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H17N3O6S/c1-18(2)26(23,24)13-5-7-16(25-3)14(9-13)17-10-11-8-12(19(21)22)4-6-15(11)20/h4-10,20H,1-3H3/b17-10+
InChIKeyANWARALOAHXLGV-LICLKQGHSA-N
MW379.39 g/mol
LogP2.31
Rot. Bonds6

About 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide

3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide (PubChem CID 135595872) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
PubChem CID135595872
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H17N3O6S/c1-18(2)26(23,24)13-5-7-16(25-3)14(9-13)17-10-11-8-12(19(21)22)4-6-15(11)20/h4-10,20H,1-3H3/b17-10+
InChIKeyANWARALOAHXLGV-LICLKQGHSA-N
XLogP2.31
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

5-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 135758620
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
2-[(4-methoxy-2-nitrophenyl)iminomethyl]-4-nitrophenol
CID 4595228
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
1-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)methanimine
CID 3520188
2-[(2-hydroxy-5-nitrophenyl)iminomethyl]-3,5-dimethoxyphenol
CID 135963051
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide
CID 135828646

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide (CID 135595872) is 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C)cc1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
The InChIKey is ANWARALOAHXLGV-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-18(2)26(23,24)13-5-7-16(25-3)14(9-13)17-10-11-8-12(19(21)22)4-6-15(11)20/h4-10,20H,1-3H3/b17-10+.
What are the key properties of 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide?
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 379.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methoxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135595872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).