N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

C21H18FN3O6S — CID 16960874

IUPACN-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18FN3O6S/c22-16-5-1-14(2-6-16)11-12-23-21(27)15-3-7-17(8-4-15)24-32(30,31)18-9-10-20(26)19(13-18)25(28)29/h1-10,13,24,26H,11-12H2,(H,23,27)
InChIKeySLWUCMWUFHPOSK-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.21
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 16960874) has the molecular formula C21H18FN3O6S and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID16960874
Molecular FormulaC21H18FN3O6S
Molecular Weight459.46 g/mol
Exact Mass459.09
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESO=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18FN3O6S/c22-16-5-1-14(2-6-16)11-12-23-21(27)15-3-7-17(8-4-15)24-32(30,31)18-9-10-20(26)19(13-18)25(28)29/h1-10,13,24,26H,11-12H2,(H,23,27)
InChIKeySLWUCMWUFHPOSK-UHFFFAOYSA-N
XLogP3.21
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-fluorophenyl)sulfonylamino]benzamide
CID 9164370
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 27256677
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 16961086
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[(2-methylphenyl)methyl]benzamide
CID 16961071
N-[2-(3-chlorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 46807280
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide
CID 16961078
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 43000805
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
N-(4-fluoro-2-methylphenyl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 26886321
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946421
4-[(4-fluorophenyl)sulfonylamino]-N-(2-thiophen-2-ylethyl)benzamide
CID 27770451

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (CID 16960874) is N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is O=C(NCCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is SLWUCMWUFHPOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O6S/c22-16-5-1-14(2-6-16)11-12-23-21(27)15-3-7-17(8-4-15)24-32(30,31)18-9-10-20(26)19(13-18)25(28)29/h1-10,13,24,26H,11-12H2,(H,23,27).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 16960874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).