N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

C23H28N2O8S — CID 54583712

IUPACN-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCOc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C23H28N2O8S/c1-31-18-6-4-17(5-7-18)24-21(26)3-2-14-33-19-8-10-20(11-9-19)34(29,30)23(22(27)25-28)12-15-32-16-13-23/h4-11,28H,2-3,12-16H2,1H3,(H,24,26)(H,25,27)
InChIKeySTMMWXRQAOVQNP-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.32
Rot. Bonds10

About N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 54583712) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID54583712
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC NameN-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCOc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C23H28N2O8S/c1-31-18-6-4-17(5-7-18)24-21(26)3-2-14-33-19-8-10-20(11-9-19)34(29,30)23(22(27)25-28)12-15-32-16-13-23/h4-11,28H,2-3,12-16H2,1H3,(H,24,26)(H,25,27)
InChIKeySTMMWXRQAOVQNP-UHFFFAOYSA-N
XLogP2.32
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (CID 54583712) is N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is COc1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is STMMWXRQAOVQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-31-18-6-4-17(5-7-18)24-21(26)3-2-14-33-19-8-10-20(11-9-19)34(29,30)23(22(27)25-28)12-15-32-16-13-23/h4-11,28H,2-3,12-16H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(4-methoxyanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 54583712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).