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

C22H21N5O9S2 — CID 11757592

IUPAC2-[[4-(benzenesulfonylcarbamoylamino)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)c2ccccc2)cc1)NO
InChIInChI=1S/C22H21N5O9S2/c28-21(24-30)15-26(14-16-6-10-18(11-7-16)27(31)32)38(35,36)20-12-8-17(9-13-20)23-22(29)25-37(33,34)19-4-2-1-3-5-19/h1-13,30H,14-15H2,(H,24,28)(H2,23,25,29)
InChIKeyUGBFTDFVLBACAS-UHFFFAOYSA-N
MW563.57 g/mol
LogP1.80
Rot. Bonds10

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

2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (PubChem CID 11757592) has the molecular formula C22H21N5O9S2 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
PubChem CID11757592
Molecular FormulaC22H21N5O9S2
Molecular Weight563.57 g/mol
Exact Mass563.08
IUPAC Name2-[[4-(benzenesulfonylcarbamoylamino)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)c2ccccc2)cc1)NO
InChIInChI=1S/C22H21N5O9S2/c28-21(24-30)15-26(14-16-6-10-18(11-7-16)27(31)32)38(35,36)20-12-8-17(9-13-20)23-22(29)25-37(33,34)19-4-2-1-3-5-19/h1-13,30H,14-15H2,(H,24,28)(H2,23,25,29)
InChIKeyUGBFTDFVLBACAS-UHFFFAOYSA-N
XLogP1.80
TPSA205.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (CID 11757592) is 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[4-(benzenesulfonylcarbamoylamino)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)c2ccccc2)cc1)NO.
What is the InChIKey of 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The InChIKey is UGBFTDFVLBACAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O9S2/c28-21(24-30)15-26(14-16-6-10-18(11-7-16)27(31)32)38(35,36)20-12-8-17(9-13-20)23-22(29)25-37(33,34)19-4-2-1-3-5-19/h1-13,30H,14-15H2,(H,24,28)(H2,23,25,29).
What are the key properties of 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide has a molecular weight of 563.57 g/mol, XLogP of 1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonylcarbamoylamino)phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 11757592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).