2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide

C21H22N4O6S — CID 10742536

IUPAC2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12
InChIInChI=1S/C21H22N4O6S/c1-23(2)19-7-3-6-18-17(19)5-4-8-20(18)32(30,31)24(14-21(26)22-27)13-15-9-11-16(12-10-15)25(28)29/h3-12,27H,13-14H2,1-2H3,(H,22,26)
InChIKeyUALGGXUAYUNRBS-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.51
Rot. Bonds8

About 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (PubChem CID 10742536) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
PubChem CID10742536
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12
InChIInChI=1S/C21H22N4O6S/c1-23(2)19-7-3-6-18-17(19)5-4-8-20(18)32(30,31)24(14-21(26)22-27)13-15-9-11-16(12-10-15)25(28)29/h3-12,27H,13-14H2,1-2H3,(H,22,26)
InChIKeyUALGGXUAYUNRBS-UHFFFAOYSA-N
XLogP2.51
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide (CID 10742536) is 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12.
What is the InChIKey of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
The InChIKey is UALGGXUAYUNRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-23(2)19-7-3-6-18-17(19)5-4-8-20(18)32(30,31)24(14-21(26)22-27)13-15-9-11-16(12-10-15)25(28)29/h3-12,27H,13-14H2,1-2H3,(H,22,26).
What are the key properties of 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide?
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide has a molecular weight of 458.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 10742536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).