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

C19H23ClN2O4S — CID 136789466

IUPAC5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc(Cl)c1O
InChIInChI=1S/C19H23ClN2O4S/c1-12-6-7-14(19(2,3)4)10-17(12)27(24,25)22-21-11-13-8-15(20)18(23)16(9-13)26-5/h6-11,22-23H,1-5H3/b21-11+
InChIKeyYACVQJHZIJDPNE-SRZZPIQSSA-N
MW410.92 g/mol
LogP3.97
Rot. Bonds5

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

5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide (PubChem CID 136789466) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
PubChem CID136789466
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Name5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc(Cl)c1O
InChIInChI=1S/C19H23ClN2O4S/c1-12-6-7-14(19(2,3)4)10-17(12)27(24,25)22-21-11-13-8-15(20)18(23)16(9-13)26-5/h6-11,22-23H,1-5H3/b21-11+
InChIKeyYACVQJHZIJDPNE-SRZZPIQSSA-N
XLogP3.97
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789476
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
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873641
5-tert-butyl-2-methyl-N-[(E)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515953
2-chloro-4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136704824
5-tert-butyl-2-methyl-N-[(E)-(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515892
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135702068
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
2-chloro-6-methoxy-4-[(E)-[[4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137065454
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789479
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 136807805

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide (CID 136789466) is 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc(Cl)c1O.
What is the InChIKey of 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The InChIKey is YACVQJHZIJDPNE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H23ClN2O4S/c1-12-6-7-14(19(2,3)4)10-17(12)27(24,25)22-21-11-13-8-15(20)18(23)16(9-13)26-5/h6-11,22-23H,1-5H3/b21-11+.
What are the key properties of 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide has a molecular weight of 410.92 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 136789466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).