4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid

C38H40F2N4O13S2 — CID 121414951

IUPAC4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid
SMILESO=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1.O=C(O)CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O7S.C18H19FN2O6S/c21-14-2-4-15(5-3-14)30-16-6-8-17(9-7-16)31(28,29)23(13-10-18(24)25)20(11-1-12-20)19(26)22-27;19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h2-9,27H,1,10-13H2,(H,22,26)(H,24,25);1-8,21,23H,9-12H2,(H,20,22)
InChIKeyLQGATUCCBOWTKA-UHFFFAOYSA-N
MW862.88 g/mol
LogP4.46
Rot. Bonds15

About 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid

4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid (PubChem CID 121414951) has the molecular formula C38H40F2N4O13S2 and a molecular weight of 862.88 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid
PubChem CID121414951
Molecular FormulaC38H40F2N4O13S2
Molecular Weight862.88 g/mol
Exact Mass862.20
IUPAC Name4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid
SMILESO=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1.O=C(O)CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O7S.C18H19FN2O6S/c21-14-2-4-15(5-3-14)30-16-6-8-17(9-7-16)31(28,29)23(13-10-18(24)25)20(11-1-12-20)19(26)22-27;19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h2-9,27H,1,10-13H2,(H,22,26)(H,24,25);1-8,21,23H,9-12H2,(H,20,22)
InChIKeyLQGATUCCBOWTKA-UHFFFAOYSA-N
XLogP4.46
TPSA247.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.88
LogP ≤ 54.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-((4-(4-Fluorophenoxy)benzenesulfonyl)-(1-hydroxycarbamoylcyclopentyl)amino)propionic acid
CID 9869142
3-[[4-(4-Fluoro-phenoxy)-benzenesulfonyl]-(1-hydroxycarbamoyl-cyclobutyl)-amino]-propionic acid
CID 9911683
Ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[4-(hydroxycarbamoyl)piperidin-4-yl]amino]propanoate
CID 9827636
3-[[4-(4-Fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclohexyl]amino]propanoic acid
CID 9848005
Ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoate
CID 9869772
3-[[4-(4-Fluoro-phenoxy)-benzenesulfonyl]-(4-hydroxycarbamoyl-tetrahydro-pyran-4-yl)-amino]-propionic acid
CID 9891401
3-[[4-(4-Fluoro-phenoxy)-benzenesulfonyl]-(4-hydroxycarbamoyl-tetrahydro-pyran-4-yl)-amino]-propionic acid ethyl ester
CID 9936129
3-[[4-(4-Fluoro-phenoxy)-benzenesulfonyl]-(3-hydroxycarbamoyl-8-oxa-bicyclo[3.2.1]oct-3-yl)-amino]-propionic acid
CID 21705582
Ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate
CID 22120954
3-[[4-(4-Fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid
CID 87546512
3-[[4-(4-Fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid
CID 87646043
3-[[4-(4-Fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid
CID 87744918

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid?
The IUPAC name of 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid (CID 121414951) is 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid?
The canonical SMILES for 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid is O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1.O=C(O)CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid?
The InChIKey is LQGATUCCBOWTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O7S.C18H19FN2O6S/c21-14-2-4-15(5-3-14)30-16-6-8-17(9-7-16)31(28,29)23(13-10-18(24)25)20(11-1-12-20)19(26)22-27;19-13-1-3-14(4-2-13)27-15-5-7-16(8-6-15)28(24,25)21-18(17(22)20-23)9-11-26-12-10-18/h2-9,27H,1,10-13H2,(H,22,26)(H,24,25);1-8,21,23H,9-12H2,(H,20,22).
What are the key properties of 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid?
4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid has a molecular weight of 862.88 g/mol, XLogP of 4.46, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide;3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]propanoic acid is sourced from PubChem (CID 121414951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).