4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide

C23H23N3O7S — CID 16961086

IUPAC4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
SMILESCOc1ccc(C)cc1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H23N3O7S/c1-15-3-10-22(33-2)17(13-15)11-12-24-23(28)16-4-6-18(7-5-16)25-34(31,32)19-8-9-21(27)20(14-19)26(29)30/h3-10,13-14,25,27H,11-12H2,1-2H3,(H,24,28)
InChIKeyBRWZMDLFWZKQNM-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.39
Rot. Bonds9

About 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide

4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide (PubChem CID 16961086) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
PubChem CID16961086
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
SMILESCOc1ccc(C)cc1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H23N3O7S/c1-15-3-10-22(33-2)17(13-15)11-12-24-23(28)16-4-6-18(7-5-16)25-34(31,32)19-8-9-21(27)20(14-19)26(29)30/h3-10,13-14,25,27H,11-12H2,1-2H3,(H,24,28)
InChIKeyBRWZMDLFWZKQNM-UHFFFAOYSA-N
XLogP3.39
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
CID 16960874
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
CID 16961071
4-(difluoromethylsulfonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9050026
4-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26778064
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide
CID 16961078
N-[3-(2-methoxyethoxy)propyl]-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 55408015
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 26458905
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
propyl 4-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoate
CID 7999726
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 25342302
3-(dimethylsulfamoyl)-4-methoxy-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 55396010

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide (CID 16961086) is 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide is COc1ccc(C)cc1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide?
The InChIKey is BRWZMDLFWZKQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-15-3-10-22(33-2)17(13-15)11-12-24-23(28)16-4-6-18(7-5-16)25-34(31,32)19-8-9-21(27)20(14-19)26(29)30/h3-10,13-14,25,27H,11-12H2,1-2H3,(H,24,28).
What are the key properties of 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide?
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide has a molecular weight of 485.52 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 16961086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).