5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide

C18H21N3O5S — CID 136789479

IUPAC5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5S/c1-12-5-7-14(18(2,3)4)10-17(12)27(25,26)20-19-11-13-6-8-16(22)15(9-13)21(23)24/h5-11,20,22H,1-4H3/b19-11+
InChIKeyPCVZYRWYPSUSCI-YBFXNURJSA-N
MW391.45 g/mol
LogP3.22
Rot. Bonds5

About 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide

5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide (PubChem CID 136789479) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
PubChem CID136789479
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O5S/c1-12-5-7-14(18(2,3)4)10-17(12)27(25,26)20-19-11-13-6-8-16(22)15(9-13)21(23)24/h5-11,20,22H,1-4H3/b19-11+
InChIKeyPCVZYRWYPSUSCI-YBFXNURJSA-N
XLogP3.22
TPSA121.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789476
5-tert-butyl-2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110515961
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135783691
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
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 6892752
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 136704830
5-tert-butyl-2-methyl-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110515860
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 135647638
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135722913
5-tert-butyl-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 110515869

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide (CID 136789479) is 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
The InChIKey is PCVZYRWYPSUSCI-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12-5-7-14(18(2,3)4)10-17(12)27(25,26)20-19-11-13-6-8-16(22)15(9-13)21(23)24/h5-11,20,22H,1-4H3/b19-11+.
What are the key properties of 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 136789479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).