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

C19H23BrN2O3S — CID 110515840

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1Br
InChIInChI=1S/C19H23BrN2O3S/c1-13-6-8-15(19(2,3)4)11-18(13)26(23,24)22-21-12-14-7-9-17(25-5)16(20)10-14/h6-12,22H,1-5H3/b21-12+
InChIKeyFGFWTIJCXWWBMA-CIAFOILYSA-N
MW439.38 g/mol
LogP4.38
Rot. Bonds5

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide (PubChem CID 110515840) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
PubChem CID110515840
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1Br
InChIInChI=1S/C19H23BrN2O3S/c1-13-6-8-15(19(2,3)4)11-18(13)26(23,24)22-21-12-14-7-9-17(25-5)16(20)10-14/h6-12,22H,1-5H3/b21-12+
InChIKeyFGFWTIJCXWWBMA-CIAFOILYSA-N
XLogP4.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 110515869
5-tert-butyl-2-methyl-N-[(E)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515953
5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789466
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
5-tert-butyl-2-methyl-N-[(E)-(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515892
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789476
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789479
5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515878
5-tert-butyl-2-methyl-N-[(E)-pyridin-2-ylmethylideneamino]benzenesulfonamide
CID 110515967
5-tert-butyl-2-methyl-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110515860
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 162646099
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6892732

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide (CID 110515840) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide?
The InChIKey is FGFWTIJCXWWBMA-CIAFOILYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-13-6-8-15(19(2,3)4)11-18(13)26(23,24)22-21-12-14-7-9-17(25-5)16(20)10-14/h6-12,22H,1-5H3/b21-12+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide has a molecular weight of 439.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 110515840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).