4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C24H30N2O9S — CID 20620830

IUPAC4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCOc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)c(OC)c1
InChIInChI=1S/C24H30N2O9S/c1-32-18-6-9-20(21(16-18)33-2)22(27)25-12-3-13-35-17-4-7-19(8-5-17)36(30,31)24(23(28)26-29)10-14-34-15-11-24/h4-9,16,29H,3,10-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKDFRPQLEVLOILD-UHFFFAOYSA-N
MW522.58 g/mol
LogP1.73
Rot. Bonds11

About 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620830) has the molecular formula C24H30N2O9S and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620830
Molecular FormulaC24H30N2O9S
Molecular Weight522.58 g/mol
Exact Mass522.17
IUPAC Name4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCOc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)c(OC)c1
InChIInChI=1S/C24H30N2O9S/c1-32-18-6-9-20(21(16-18)33-2)22(27)25-12-3-13-35-17-4-7-19(8-5-17)36(30,31)24(23(28)26-29)10-14-34-15-11-24/h4-9,16,29H,3,10-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyKDFRPQLEVLOILD-UHFFFAOYSA-N
XLogP1.73
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620830) is 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is COc1ccc(C(=O)NCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)c(OC)c1.
What is the InChIKey of 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is KDFRPQLEVLOILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O9S/c1-32-18-6-9-20(21(16-18)33-2)22(27)25-12-3-13-35-17-4-7-19(8-5-17)36(30,31)24(23(28)26-29)10-14-34-15-11-24/h4-9,16,29H,3,10-15H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,4-dimethoxybenzoyl)amino]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).