5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide

C21H25N3O2S — CID 136789485

IUPAC5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C21H25N3O2S/c1-14-10-11-16(21(3,4)5)12-20(14)27(25,26)24-22-13-18-15(2)23-19-9-7-6-8-17(18)19/h6-13,23-24H,1-5H3/b22-13+
InChIKeyHGQKDRCUOHHZIJ-LPYMAVHISA-N
MW383.52 g/mol
LogP4.39
Rot. Bonds4

About 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide

5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 136789485) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
PubChem CID136789485
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1c(C)[nH]c2ccccc12
InChIInChI=1S/C21H25N3O2S/c1-14-10-11-16(21(3,4)5)12-20(14)27(25,26)24-22-13-18-15(2)23-19-9-7-6-8-17(18)19/h6-13,23-24H,1-5H3/b22-13+
InChIKeyHGQKDRCUOHHZIJ-LPYMAVHISA-N
XLogP4.39
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-pyridin-2-ylmethylideneamino]benzenesulfonamide
CID 110515967
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
5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110515961
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]methanamine
CID 136786730
5-tert-butyl-2-methyl-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110515860
5-tert-butyl-2-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515878
5-tert-butyl-2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515925
2-(2-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 968085
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
N-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
CID 136852078
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789479

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide (CID 136789485) is 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1c(C)[nH]c2ccccc12.
What is the InChIKey of 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is HGQKDRCUOHHZIJ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-10-11-16(21(3,4)5)12-20(14)27(25,26)24-22-13-18-15(2)23-19-9-7-6-8-17(18)19/h6-13,23-24H,1-5H3/b22-13+.
What are the key properties of 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 383.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 136789485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).