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

C18H21N3O4S — CID 110515961

IUPAC5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-9-10-15(18(2,3)4)11-17(13)26(24,25)20-19-12-14-7-5-6-8-16(14)21(22)23/h5-12,20H,1-4H3/b19-12+
InChIKeyQDWXQEQAAJKGEK-XDHOZWIPSA-N
MW375.45 g/mol
LogP3.51
Rot. Bonds5

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

5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 110515961) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID110515961
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-9-10-15(18(2,3)4)11-17(13)26(24,25)20-19-12-14-7-5-6-8-16(14)21(22)23/h5-12,20H,1-4H3/b19-12+
InChIKeyQDWXQEQAAJKGEK-XDHOZWIPSA-N
XLogP3.51
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1325154
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789479
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
5-tert-butyl-2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110515925
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
N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide
CID 166438586
5-tert-butyl-2-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
CID 136789485
5-tert-butyl-2-methyl-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110515860
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 7940729

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide (CID 110515961) is 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is QDWXQEQAAJKGEK-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-9-10-15(18(2,3)4)11-17(13)26(24,25)20-19-12-14-7-5-6-8-16(14)21(22)23/h5-12,20H,1-4H3/b19-12+.
What are the key properties of 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide?
5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 375.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110515961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).