2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C23H22N4O7S — CID 137077728

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C23H22N4O7S/c1-2-34-22-13-17(11-12-21(22)28)15-24-25-23(29)16-26(18-7-6-8-19(14-18)27(30)31)35(32,33)20-9-4-3-5-10-20/h3-15,28H,2,16H2,1H3,(H,25,29)/b24-15-
InChIKeyULSQNUVGZUZOJZ-IWIPYMOSSA-N
MW498.52 g/mol
LogP3.04
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137077728) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137077728
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C23H22N4O7S/c1-2-34-22-13-17(11-12-21(22)28)15-24-25-23(29)16-26(18-7-6-8-19(14-18)27(30)31)35(32,33)20-9-4-3-5-10-20/h3-15,28H,2,16H2,1H3,(H,25,29)/b24-15-
InChIKeyULSQNUVGZUZOJZ-IWIPYMOSSA-N
XLogP3.04
TPSA151.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6032431
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107868
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137043580
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137131124
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4989233
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
CID 1016308
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 126136226
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 5073136
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126140931
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 137077728) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ULSQNUVGZUZOJZ-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-2-34-22-13-17(11-12-21(22)28)15-24-25-23(29)16-26(18-7-6-8-19(14-18)27(30)31)35(32,33)20-9-4-3-5-10-20/h3-15,28H,2,16H2,1H3,(H,25,29)/b24-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 498.52 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137077728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).