N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

C14H12N4O7S — CID 135439772

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O7S/c1-9-2-4-12(7-13(9)18(22)23)26(24,25)16-15-8-10-6-11(17(20)21)3-5-14(10)19/h2-8,16,19H,1H3/b15-8+
InChIKeyMPJBPWFCWDGQDX-OVCLIPMQSA-N
MW380.34 g/mol
LogP1.83
Rot. Bonds6

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 135439772) has the molecular formula C14H12N4O7S and a molecular weight of 380.34 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID135439772
Molecular FormulaC14H12N4O7S
Molecular Weight380.34 g/mol
Exact Mass380.04
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O7S/c1-9-2-4-12(7-13(9)18(22)23)26(24,25)16-15-8-10-6-11(17(20)21)3-5-14(10)19/h2-8,16,19H,1H3/b15-8+
InChIKeyMPJBPWFCWDGQDX-OVCLIPMQSA-N
XLogP1.83
TPSA165.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide (CID 135439772) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MPJBPWFCWDGQDX-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N4O7S/c1-9-2-4-12(7-13(9)18(22)23)26(24,25)16-15-8-10-6-11(17(20)21)3-5-14(10)19/h2-8,16,19H,1H3/b15-8+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 380.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 135439772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).