5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide

C19H23N3O6S — CID 136789476

IUPAC5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H23N3O6S/c1-12-6-7-14(19(2,3)4)10-17(12)29(26,27)21-20-11-13-8-15(22(24)25)18(23)16(9-13)28-5/h6-11,21,23H,1-5H3/b20-11+
InChIKeyPZWCRAHFWWZVTI-RGVLZGJSSA-N
MW421.48 g/mol
LogP3.23
Rot. Bonds6

About 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide

5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide (PubChem CID 136789476) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
PubChem CID136789476
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H23N3O6S/c1-12-6-7-14(19(2,3)4)10-17(12)29(26,27)21-20-11-13-8-15(22(24)25)18(23)16(9-13)28-5/h6-11,21,23H,1-5H3/b20-11+
InChIKeyPZWCRAHFWWZVTI-RGVLZGJSSA-N
XLogP3.23
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.23
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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Related Compounds

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511
5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789466
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789479
5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110515961
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 110515869
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
N-(3,4-dimethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813828
5-tert-butyl-2-methyl-N-[(E)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515953
4-[(E)-[(2,4-dimethylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135608137
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]butanamide
CID 135804987

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide (CID 136789476) is 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
The InChIKey is PZWCRAHFWWZVTI-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-6-7-14(19(2,3)4)10-17(12)29(26,27)21-20-11-13-8-15(22(24)25)18(23)16(9-13)28-5/h6-11,21,23H,1-5H3/b20-11+.
What are the key properties of 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 136789476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).