2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide

C25H26N2O7S2 — CID 21130549

IUPAC2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide
SMILESCOc1ccc(CC(=O)NC(CS(=O)(=O)c2ccc(Sc3ccccc3)cc2)C(=O)NO)c(OC)c1
InChIInChI=1S/C25H26N2O7S2/c1-33-18-9-8-17(23(15-18)34-2)14-24(28)26-22(25(29)27-30)16-36(31,32)21-12-10-20(11-13-21)35-19-6-4-3-5-7-19/h3-13,15,22,30H,14,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyJOZKFKHXNCXPCS-UHFFFAOYSA-N
MW530.62 g/mol
LogP2.86
Rot. Bonds11

About 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide

2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide (PubChem CID 21130549) has the molecular formula C25H26N2O7S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide
PubChem CID21130549
Molecular FormulaC25H26N2O7S2
Molecular Weight530.62 g/mol
Exact Mass530.12
IUPAC Name2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide
SMILESCOc1ccc(CC(=O)NC(CS(=O)(=O)c2ccc(Sc3ccccc3)cc2)C(=O)NO)c(OC)c1
InChIInChI=1S/C25H26N2O7S2/c1-33-18-9-8-17(23(15-18)34-2)14-24(28)26-22(25(29)27-30)16-36(31,32)21-12-10-20(11-13-21)35-19-6-4-3-5-7-19/h3-13,15,22,30H,14,16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyJOZKFKHXNCXPCS-UHFFFAOYSA-N
XLogP2.86
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide?
The IUPAC name of 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide (CID 21130549) is 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide.
What is the SMILES notation for 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide?
The canonical SMILES for 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide is COc1ccc(CC(=O)NC(CS(=O)(=O)c2ccc(Sc3ccccc3)cc2)C(=O)NO)c(OC)c1.
What is the InChIKey of 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide?
The InChIKey is JOZKFKHXNCXPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S2/c1-33-18-9-8-17(23(15-18)34-2)14-24(28)26-22(25(29)27-30)16-36(31,32)21-12-10-20(11-13-21)35-19-6-4-3-5-7-19/h3-13,15,22,30H,14,16H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide?
2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide has a molecular weight of 530.62 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-3-(4-phenylsulfanylphenyl)sulfonylpropanamide is sourced from PubChem (CID 21130549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).