4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide

C22H19FN2O7S — CID 22730001

IUPAC4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCCCO)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O7S/c23-18-8-6-16(7-9-18)15-2-4-17(5-3-15)22(27)24-33(30,31)19-10-11-21(32-13-1-12-26)20(14-19)25(28)29/h2-11,14,26H,1,12-13H2,(H,24,27)
InChIKeyTXDBYUNWUJJONQ-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.28
Rot. Bonds9

About 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide

4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730001) has the molecular formula C22H19FN2O7S and a molecular weight of 474.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
PubChem CID22730001
Molecular FormulaC22H19FN2O7S
Molecular Weight474.47 g/mol
Exact Mass474.09
IUPAC Name4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(OCCCO)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN2O7S/c23-18-8-6-16(7-9-18)15-2-4-17(5-3-15)22(27)24-33(30,31)19-10-11-21(32-13-1-12-26)20(14-19)25(28)29/h2-11,14,26H,1,12-13H2,(H,24,27)
InChIKeyTXDBYUNWUJJONQ-UHFFFAOYSA-N
XLogP3.28
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 139638251
4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730133
N-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 10208251
N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
N-[4-[(3-fluorooxan-3-yl)methoxy]-3-nitrophenyl]sulfonylbenzamide
CID 175829861
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide (CID 22730001) is 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(OCCCO)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is TXDBYUNWUJJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O7S/c23-18-8-6-16(7-9-18)15-2-4-17(5-3-15)22(27)24-33(30,31)19-10-11-21(32-13-1-12-26)20(14-19)25(28)29/h2-11,14,26H,1,12-13H2,(H,24,27).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide?
4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 474.47 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).