2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide

C27H23N3O6S — CID 21310747

IUPAC2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23N3O6S/c1-18-4-2-6-23(27(31)29-32)26(18)30(16-19-5-3-13-28-15-19)37(33,34)22-10-7-20(8-11-22)21-9-12-24-25(14-21)36-17-35-24/h2-15,32H,16-17H2,1H3,(H,29,31)
InChIKeyRISXEMMNXJMKFX-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.30
Rot. Bonds7

About 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide

2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide (PubChem CID 21310747) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide
PubChem CID21310747
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide
SMILESCc1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H23N3O6S/c1-18-4-2-6-23(27(31)29-32)26(18)30(16-19-5-3-13-28-15-19)37(33,34)22-10-7-20(8-11-22)21-9-12-24-25(14-21)36-17-35-24/h2-15,32H,16-17H2,1H3,(H,29,31)
InChIKeyRISXEMMNXJMKFX-UHFFFAOYSA-N
XLogP4.30
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide (CID 21310747) is 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide is Cc1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide?
The InChIKey is RISXEMMNXJMKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-18-4-2-6-23(27(31)29-32)26(18)30(16-19-5-3-13-28-15-19)37(33,34)22-10-7-20(8-11-22)21-9-12-24-25(14-21)36-17-35-24/h2-15,32H,16-17H2,1H3,(H,29,31).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide?
2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide has a molecular weight of 517.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbenzamide is sourced from PubChem (CID 21310747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).