5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

C25H28N2O3S — CID 110515878

IUPAC5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O3S/c1-19-10-13-22(25(2,3)4)16-24(19)31(28,29)27-26-17-20-11-14-23(15-12-20)30-18-21-8-6-5-7-9-21/h5-17,27H,18H2,1-4H3/b26-17+
InChIKeyOUVNEFCRTREYKB-YZSQISJMSA-N
MW436.58 g/mol
LogP5.18
Rot. Bonds7

About 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide

5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110515878) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110515878
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O3S/c1-19-10-13-22(25(2,3)4)16-24(19)31(28,29)27-26-17-20-11-14-23(15-12-20)30-18-21-8-6-5-7-9-21/h5-17,27H,18H2,1-4H3/b26-17+
InChIKeyOUVNEFCRTREYKB-YZSQISJMSA-N
XLogP5.18
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.18
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-2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515925
5-tert-butyl-2-methyl-N-[(E)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515953
5-tert-butyl-2-methyl-N-[(E)-(3-methylphenyl)methylideneamino]benzenesulfonamide
CID 110515892
3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517474
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-[[4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 1001906
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)-(4-ethoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517753
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]formamide
CID 6901375
2,5-dimethyl-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzenesulfonamide
CID 5171617

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide (CID 110515878) is 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is OUVNEFCRTREYKB-YZSQISJMSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-19-10-13-22(25(2,3)4)16-24(19)31(28,29)27-26-17-20-11-14-23(15-12-20)30-18-21-8-6-5-7-9-21/h5-17,27H,18H2,1-4H3/b26-17+.
What are the key properties of 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide?
5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 436.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110515878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).