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

C22H30N2O4S — CID 110515869

IUPAC5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)ccc1OC(C)C
InChIInChI=1S/C22H30N2O4S/c1-15(2)28-19-11-9-17(12-20(19)27-7)14-23-24-29(25,26)21-13-18(22(4,5)6)10-8-16(21)3/h8-15,24H,1-7H3/b23-14+
InChIKeySIGDASZISRUCJN-OEAKJJBVSA-N
MW418.56 g/mol
LogP4.40
Rot. Bonds7

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

5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide (PubChem CID 110515869) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
PubChem CID110515869
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)ccc1OC(C)C
InChIInChI=1S/C22H30N2O4S/c1-15(2)28-19-11-9-17(12-20(19)27-7)14-23-24-29(25,26)21-13-18(22(4,5)6)10-8-16(21)3/h8-15,24H,1-7H3/b23-14+
InChIKeySIGDASZISRUCJN-OEAKJJBVSA-N
XLogP4.40
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
2,5-dimethoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 27524457
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517208
2-methoxy-N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-5-methylbenzenesulfonamide
CID 110518061
5-tert-butyl-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789466
5-tert-butyl-2-methyl-N-[(E)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515953
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789476
5-tert-butyl-2-methyl-N-[(E)-(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515892
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-1,3-benzodioxole-5-sulfonamide
CID 162646099
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789479
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517624

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide (CID 110515869) is 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)ccc1OC(C)C.
What is the InChIKey of 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
The InChIKey is SIGDASZISRUCJN-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15(2)28-19-11-9-17(12-20(19)27-7)14-23-24-29(25,26)21-13-18(22(4,5)6)10-8-16(21)3/h8-15,24H,1-7H3/b23-14+.
What are the key properties of 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 110515869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).