N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

C22H25IN2O7S — CID 20620705

IUPACN-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1cccc(I)c1
InChIInChI=1S/C22H25IN2O7S/c23-16-3-1-4-17(15-16)24-20(26)5-2-12-32-18-6-8-19(9-7-18)33(29,30)22(21(27)25-28)10-13-31-14-11-22/h1,3-4,6-9,15,28H,2,5,10-14H2,(H,24,26)(H,25,27)
InChIKeyKDTNIYNAGYWFAL-UHFFFAOYSA-N
MW588.42 g/mol
LogP2.92
Rot. Bonds9

About N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 20620705) has the molecular formula C22H25IN2O7S and a molecular weight of 588.42 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID20620705
Molecular FormulaC22H25IN2O7S
Molecular Weight588.42 g/mol
Exact Mass588.04
IUPAC NameN-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1cccc(I)c1
InChIInChI=1S/C22H25IN2O7S/c23-16-3-1-4-17(15-16)24-20(26)5-2-12-32-18-6-8-19(9-7-18)33(29,30)22(21(27)25-28)10-13-31-14-11-22/h1,3-4,6-9,15,28H,2,5,10-14H2,(H,24,26)(H,25,27)
InChIKeyKDTNIYNAGYWFAL-UHFFFAOYSA-N
XLogP2.92
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186036
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-(4-naphthalen-1-yl-4-oxobutoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10207036
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-[2-(3-nitrophenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10412225
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
4-[4-[2-(3-carbamoylphenoxy)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[2-(3-phenylphenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 158147702
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide (CID 20620705) is N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is O=C(CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)Nc1cccc(I)c1.
What is the InChIKey of N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is KDTNIYNAGYWFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN2O7S/c23-16-3-1-4-17(15-16)24-20(26)5-2-12-32-18-6-8-19(9-7-18)33(29,30)22(21(27)25-28)10-13-31-14-11-22/h1,3-4,6-9,15,28H,2,5,10-14H2,(H,24,26)(H,25,27).
What are the key properties of N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 588.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 20620705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).