[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

C21H16F2N2O6S — CID 38221906

IUPAC[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(Cc1ccc(F)cc1F)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16F2N2O6S/c1-24(13-15-5-8-16(22)11-20(15)23)21(26)14-6-9-18(10-7-14)31-32(29,30)19-4-2-3-17(12-19)25(27)28/h2-12H,13H2,1H3
InChIKeyRSIWLFZJIGHWOW-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.91
Rot. Bonds7

About [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 38221906) has the molecular formula C21H16F2N2O6S and a molecular weight of 462.43 g/mol. Its IUPAC name is [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID38221906
Molecular FormulaC21H16F2N2O6S
Molecular Weight462.43 g/mol
Exact Mass462.07
IUPAC Name[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCN(Cc1ccc(F)cc1F)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H16F2N2O6S/c1-24(13-15-5-8-16(22)11-20(15)23)21(26)14-6-9-18(10-7-14)31-32(29,30)19-4-2-3-17(12-19)25(27)28/h2-12H,13H2,1H3
InChIKeyRSIWLFZJIGHWOW-UHFFFAOYSA-N
XLogP3.91
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-[methyl-[3-(2-methylphenoxy)propyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55898057
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
4-amino-N-[(2,4-difluorophenyl)methyl]-N-methyl-3-nitrobenzamide
CID 38220259
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 27886844
N-methyl-4-[(3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 4854406
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 38221906) is [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is CN(Cc1ccc(F)cc1F)C(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is RSIWLFZJIGHWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O6S/c1-24(13-15-5-8-16(22)11-20(15)23)21(26)14-6-9-18(10-7-14)31-32(29,30)19-4-2-3-17(12-19)25(27)28/h2-12H,13H2,1H3.
What are the key properties of [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 462.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 38221906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).