N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide

C21H18FN3O6S — CID 23095333

IUPACN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F
InChIInChI=1S/C21H18FN3O6S/c1-30-21-11-15(9-10-20(21)31-14-16-5-2-3-8-19(16)22)13-23-24-32(28,29)18-7-4-6-17(12-18)25(26)27/h2-13,24H,14H2,1H3/b23-13-
InChIKeyAWOQUNUCGASMOA-QRVIBDJDSA-N
MW459.46 g/mol
LogP3.63
Rot. Bonds9

About N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide

N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 23095333) has the molecular formula C21H18FN3O6S and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID23095333
Molecular FormulaC21H18FN3O6S
Molecular Weight459.46 g/mol
Exact Mass459.09
IUPAC NameN-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F
InChIInChI=1S/C21H18FN3O6S/c1-30-21-11-15(9-10-20(21)31-14-16-5-2-3-8-19(16)22)13-23-24-32(28,29)18-7-4-6-17(12-18)25(26)27/h2-13,24H,14H2,1H3/b23-13-
InChIKeyAWOQUNUCGASMOA-QRVIBDJDSA-N
XLogP3.63
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide (CID 23095333) is N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide is COc1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F.
What is the InChIKey of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is AWOQUNUCGASMOA-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H18FN3O6S/c1-30-21-11-15(9-10-20(21)31-14-16-5-2-3-8-19(16)22)13-23-24-32(28,29)18-7-4-6-17(12-18)25(26)27/h2-13,24H,14H2,1H3/b23-13-.
What are the key properties of N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide?
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 459.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 23095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).