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

C16H17N3O6S — CID 135439689

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide
SMILESCOc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H17N3O6S/c1-11-4-6-13(7-5-11)26(23,24)18(2)17-10-12-8-14(19(21)22)16(20)15(9-12)25-3/h4-10,20H,1-3H3/b17-10+
InChIKeyCSHUNNAVMJJTFP-LICLKQGHSA-N
MW379.39 g/mol
LogP2.27
Rot. Bonds6

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

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide (PubChem CID 135439689) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide
PubChem CID135439689
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide
SMILESCOc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H17N3O6S/c1-11-4-6-13(7-5-11)26(23,24)18(2)17-10-12-8-14(19(21)22)16(20)15(9-12)25-3/h4-10,20H,1-3H3/b17-10+
InChIKeyCSHUNNAVMJJTFP-LICLKQGHSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide (CID 135439689) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide is COc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide?
The InChIKey is CSHUNNAVMJJTFP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-11-4-6-13(7-5-11)26(23,24)18(2)17-10-12-8-14(19(21)22)16(20)15(9-12)25-3/h4-10,20H,1-3H3/b17-10+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide has a molecular weight of 379.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 135439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).