2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide

C22H17F2IN2O5S — CID 174533791

IUPAC2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide
SMILESCC(CNC(=O)c1ccc(I)cc1S(=O)(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17F2IN2O5S/c1-13(14-5-8-16(9-6-14)27(29)30)12-26-22(28)17-10-7-15(25)11-20(17)33(31,32)21-18(23)3-2-4-19(21)24/h2-11,13H,12H2,1H3,(H,26,28)
InChIKeyXPHGAJGJJJOEDA-UHFFFAOYSA-N
MW586.35 g/mol
LogP4.84
Rot. Bonds7

About 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide

2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide (PubChem CID 174533791) has the molecular formula C22H17F2IN2O5S and a molecular weight of 586.35 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide
PubChem CID174533791
Molecular FormulaC22H17F2IN2O5S
Molecular Weight586.35 g/mol
Exact Mass585.99
IUPAC Name2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide
SMILESCC(CNC(=O)c1ccc(I)cc1S(=O)(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17F2IN2O5S/c1-13(14-5-8-16(9-6-14)27(29)30)12-26-22(28)17-10-7-15(25)11-20(17)33(31,32)21-18(23)3-2-4-19(21)24/h2-11,13H,12H2,1H3,(H,26,28)
InChIKeyXPHGAJGJJJOEDA-UHFFFAOYSA-N
XLogP4.84
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.35
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702488
4-fluoro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702481
2,6-dichloro-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702472
N-[(2S)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297065
N-[(2R)-2-(4-nitrophenyl)propyl]-3-(trifluoromethyl)benzamide
CID 1297064
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
3,5-dimethoxy-N-[2-(4-nitrophenyl)propyl]benzamide
CID 4702465
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
2-bromo-2,2-difluoro-N-[2-(4-nitrophenyl)propyl]acetamide
CID 4702443
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide?
The IUPAC name of 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide (CID 174533791) is 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide?
The canonical SMILES for 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide is CC(CNC(=O)c1ccc(I)cc1S(=O)(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide?
The InChIKey is XPHGAJGJJJOEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2IN2O5S/c1-13(14-5-8-16(9-6-14)27(29)30)12-26-22(28)17-10-7-15(25)11-20(17)33(31,32)21-18(23)3-2-4-19(21)24/h2-11,13H,12H2,1H3,(H,26,28).
What are the key properties of 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide?
2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide has a molecular weight of 586.35 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)sulfonyl-4-iodo-N-[2-(4-nitrophenyl)propyl]benzamide is sourced from PubChem (CID 174533791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).