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

C22H20ClN5O9S2 — CID 10507755

IUPAC2-[[4-[(4-chlorophenyl)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(Cl)cc2)cc1)NO
InChIInChI=1S/C22H20ClN5O9S2/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)
InChIKeyCNZGQRARNYMASL-UHFFFAOYSA-N
MW598.02 g/mol
LogP2.45
Rot. Bonds10

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

2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (PubChem CID 10507755) has the molecular formula C22H20ClN5O9S2 and a molecular weight of 598.02 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
PubChem CID10507755
Molecular FormulaC22H20ClN5O9S2
Molecular Weight598.02 g/mol
Exact Mass597.04
IUPAC Name2-[[4-[(4-chlorophenyl)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(Cl)cc2)cc1)NO
InChIInChI=1S/C22H20ClN5O9S2/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)
InChIKeyCNZGQRARNYMASL-UHFFFAOYSA-N
XLogP2.45
TPSA205.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.02
LogP ≤ 52.45
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
N-hydroxy-2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 10579086
2-[[4-[(4-fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
CID 10650906
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
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-cyclohexyl-N~1~-(2-methyl-5-nitrophenyl)glycinamide
CID 1294874
N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-(2-methylbenzyl)-N~1~-(3-nitrophenyl)glycinamide
CID 2192796
2-(4-chloro-N-(2-chloro-5-nitrophenyl)sulfonylanilino)-N-(4-methylphenyl)acetamide
CID 4020961
2-[[4-[(4-Methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10530944
2-[[4-[(4-Fluorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10554978
2-[[3-[(4-Chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10603377
[(4-Nitro-benzyl)-(4-(N-benzenesulfonyl)-ureido-benzenesulfonyl)-amino]-acetic acid
CID 10626445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (CID 10507755) is 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)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(Cl)cc2)cc1)NO.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The InChIKey is CNZGQRARNYMASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O9S2/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-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide has a molecular weight of 598.02 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 10507755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).