4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

C18H21N3O6S — CID 135433347

IUPAC4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)13-5-7-14(8-6-13)28(25,26)20-19-11-12-9-15(21(23)24)17(22)16(10-12)27-4/h5-11,20,22H,1-4H3/b19-11+
InChIKeySKSFBIYZENCSCQ-YBFXNURJSA-N
MW407.45 g/mol
LogP2.92
Rot. Bonds6

About 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide

4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 135433347) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID135433347
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)13-5-7-14(8-6-13)28(25,26)20-19-11-12-9-15(21(23)24)17(22)16(10-12)27-4/h5-11,20,22H,1-4H3/b19-11+
InChIKeySKSFBIYZENCSCQ-YBFXNURJSA-N
XLogP2.92
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
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 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide (CID 135433347) is 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is SKSFBIYZENCSCQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-18(2,3)13-5-7-14(8-6-13)28(25,26)20-19-11-12-9-15(21(23)24)17(22)16(10-12)27-4/h5-11,20,22H,1-4H3/b19-11+.
What are the key properties of 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide?
4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135433347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).