N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide

C15H15N3O7S — CID 136873444

IUPACN-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)cc1
InChIInChI=1S/C15H15N3O7S/c1-2-25-11-3-5-12(6-4-11)26(23,24)17-16-9-10-7-13(18(21)22)15(20)8-14(10)19/h3-9,17,19-20H,2H2,1H3/b16-9+
InChIKeyPCVPJXGPYUPVAS-CXUHLZMHSA-N
MW381.37 g/mol
LogP1.72
Rot. Bonds7

About N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide

N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide (PubChem CID 136873444) has the molecular formula C15H15N3O7S and a molecular weight of 381.37 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
PubChem CID136873444
Molecular FormulaC15H15N3O7S
Molecular Weight381.37 g/mol
Exact Mass381.06
IUPAC NameN-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)cc1
InChIInChI=1S/C15H15N3O7S/c1-2-25-11-3-5-12(6-4-11)26(23,24)17-16-9-10-7-13(18(21)22)15(20)8-14(10)19/h3-9,17,19-20H,2H2,1H3/b16-9+
InChIKeyPCVPJXGPYUPVAS-CXUHLZMHSA-N
XLogP1.72
TPSA151.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 136786960
4-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 6910172
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
4-ethoxy-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 2344988
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516755
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 6908616
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517530
4-ethoxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643188
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
4-ethoxy-N-[(4-fluorophenyl)methylideneamino]benzenesulfonamide
CID 2643152
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135783691
4-ethoxy-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516667

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide (CID 136873444) is N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)cc1.
What is the InChIKey of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The InChIKey is PCVPJXGPYUPVAS-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15N3O7S/c1-2-25-11-3-5-12(6-4-11)26(23,24)17-16-9-10-7-13(18(21)22)15(20)8-14(10)19/h3-9,17,19-20H,2H2,1H3/b16-9+.
What are the key properties of N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide has a molecular weight of 381.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 136873444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).