2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide

C22H20FN5O9S2 — CID 10650906

IUPAC2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
SMILESO=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C22H20FN5O9S2/c23-16-3-9-19(10-4-16)38(34,35)26-22(30)24-17-5-11-20(12-6-17)39(36,37)27(14-21(29)25-31)13-15-1-7-18(8-2-15)28(32)33/h1-12,31H,13-14H2,(H,25,29)(H2,24,26,30)
InChIKeyDYSNZNGQZPYHHP-UHFFFAOYSA-N
MW581.56 g/mol
LogP1.94
Rot. Bonds10

About 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide

2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (PubChem CID 10650906) has the molecular formula C22H20FN5O9S2 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
PubChem CID10650906
Molecular FormulaC22H20FN5O9S2
Molecular Weight581.56 g/mol
Exact Mass581.07
IUPAC Name2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
SMILESO=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1)NO
InChIInChI=1S/C22H20FN5O9S2/c23-16-3-9-19(10-4-16)38(34,35)26-22(30)24-17-5-11-20(12-6-17)39(36,37)27(14-21(29)25-31)13-15-1-7-18(8-2-15)28(32)33/h1-12,31H,13-14H2,(H,25,29)(H2,24,26,30)
InChIKeyDYSNZNGQZPYHHP-UHFFFAOYSA-N
XLogP1.94
TPSA205.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-Hydroxy-2-[(4-nitro-benzyl)-(3-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 10507152
2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10507755
N-hydroxy-2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10579086
N-hydroxy-2-[[4-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10745748
N-Hydroxy-2-[(4-nitro-benzyl)-(4-(N-benzenesulfonyl)ureido-benzenesulfonyl)-amino]-acetamide
CID 11757592
4-{5-(4-nitrophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3726862
N~2~-[(4-Fluoro-3-Methylphenyl)sulfonyl]-N-Hydroxy-N~2~-(4-Nitrobenzyl)-D-Alaninamide
CID 86277898
N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)-N~1~-[4-({[3-(trifluoromethyl)phenyl]amino}sulfonyl)phenyl]glycinamide
CID 2948873
2-[1-(4-nitro-benzyl)-(sulfonyl-(2-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10502327
2-[[4-[(4-Methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10530944
2-[1-(4-nitro-benzyl)-(sulfonyl-(4-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10550145
{4-[Hydroxycarbamoylmethyl-(4-nitro-benzyl)-sulfamoyl]-phenyl}-carbamic acid tert-butyl ester
CID 10552732

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (CID 10650906) is 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1)NO.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The InChIKey is DYSNZNGQZPYHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O9S2/c23-16-3-9-19(10-4-16)38(34,35)26-22(30)24-17-5-11-20(12-6-17)39(36,37)27(14-21(29)25-31)13-15-1-7-18(8-2-15)28(32)33/h1-12,31H,13-14H2,(H,25,29)(H2,24,26,30).
What are the key properties of 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide has a molecular weight of 581.56 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 10650906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).