4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide

C17H19N3O4S — CID 1325154

IUPAC4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4S/c1-17(2,3)14-8-10-15(11-9-14)25(23,24)19-18-12-13-6-4-5-7-16(13)20(21)22/h4-12,19H,1-3H3
InChIKeyJEIAMJYBPZQKMA-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.20
Rot. Bonds5

About 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide

4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide (PubChem CID 1325154) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
PubChem CID1325154
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4S/c1-17(2,3)14-8-10-15(11-9-14)25(23,24)19-18-12-13-6-4-5-7-16(13)20(21)22/h4-12,19H,1-3H3
InChIKeyJEIAMJYBPZQKMA-UHFFFAOYSA-N
XLogP3.20
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.20
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

5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110515961
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
N-[(E)-(2-iodophenyl)methylideneamino]-2-nitrobenzenesulfonamide
CID 166438586
4-fluoro-N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455624
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136786960
4-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 5385147
4-tert-butyl-N-[(E)-pyridin-3-ylmethylideneamino]benzenesulfonamide
CID 6898358
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
1-(4-tert-butylphenyl)sulfonyl-2-nitrobenzene
CID 71398625
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide (CID 1325154) is 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NN=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is JEIAMJYBPZQKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-17(2,3)14-8-10-15(11-9-14)25(23,24)19-18-12-13-6-4-5-7-16(13)20(21)22/h4-12,19H,1-3H3.
What are the key properties of 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide?
4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 361.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2-nitrophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 1325154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).