4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

C49H62N2O15S2 — CID 161227337

IUPAC4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESCCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.CCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)cc2)cc1
InChIInChI=1S/C27H35NO8S.C22H27NO7S/c1-2-32-19-20-34-23-10-6-21(7-11-23)22-8-12-24(13-9-22)37(30,31)27(14-17-33-18-15-27)26(29)28-36-25-5-3-4-16-35-25;1-2-28-15-16-30-19-7-3-17(4-8-19)18-5-9-20(10-6-18)31(26,27)22(21(24)23-25)11-13-29-14-12-22/h6-13,25H,2-5,14-20H2,1H3,(H,28,29);3-10,25H,2,11-16H2,1H3,(H,23,24)
InChIKeyUYHLENQUADCLLH-UHFFFAOYSA-N
MW983.17 g/mol
LogP6.26
Rot. Bonds20

About 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (PubChem CID 161227337) has the molecular formula C49H62N2O15S2 and a molecular weight of 983.17 g/mol. Its IUPAC name is 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
PubChem CID161227337
Molecular FormulaC49H62N2O15S2
Molecular Weight983.17 g/mol
Exact Mass982.36
IUPAC Name4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESCCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.CCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)cc2)cc1
InChIInChI=1S/C27H35NO8S.C22H27NO7S/c1-2-32-19-20-34-23-10-6-21(7-11-23)22-8-12-24(13-9-22)37(30,31)27(14-17-33-18-15-27)26(29)28-36-25-5-3-4-16-35-25;1-2-28-15-16-30-19-7-3-17(4-8-19)18-5-9-20(10-6-18)31(26,27)22(21(24)23-25)11-13-29-14-12-22/h6-13,25H,2-5,14-20H2,1H3,(H,28,29);3-10,25H,2,11-16H2,1H3,(H,23,24)
InChIKeyUYHLENQUADCLLH-UHFFFAOYSA-N
XLogP6.26
TPSA220.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.17
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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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Related Compounds

N-hydroxy-4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carboxamide;N-(oxan-2-yloxy)-4-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]-3-pyridinyl]sulfonyl]oxane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 157129570
4-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
CID 11496929
N-(oxan-2-yloxy)-4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxamide;4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonyloxane-4-carboxylic acid
CID 160746555
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyrazin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623161
N-hydroxy-4-[5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]thiophen-2-yl]sulfonyloxane-4-carboxamide;N-(oxan-2-yloxy)-4-[5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]thiophen-2-yl]sulfonyloxane-4-carboxamide
CID 157452732
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide
CID 20620255
N-hydroxy-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;N-(oxan-2-yloxy)-4-[4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]sulfonyloxane-4-carboxamide;hydrochloride
CID 158229691
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
4-[4-[3-[3-(4-chlorophenyl)phenyl]propoxy]phenyl]sulfonyl-1-(2-methoxyethyl)-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 20620466
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (CID 161227337) is 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is CCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.CCOCCOc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The InChIKey is UYHLENQUADCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO8S.C22H27NO7S/c1-2-32-19-20-34-23-10-6-21(7-11-23)22-8-12-24(13-9-22)37(30,31)27(14-17-33-18-15-27)26(29)28-36-25-5-3-4-16-35-25;1-2-28-15-16-30-19-7-3-17(4-8-19)18-5-9-20(10-6-18)31(26,27)22(21(24)23-25)11-13-29-14-12-22/h6-13,25H,2-5,14-20H2,1H3,(H,28,29);3-10,25H,2,11-16H2,1H3,(H,23,24).
What are the key properties of 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide has a molecular weight of 983.17 g/mol, XLogP of 6.26, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[4-(2-ethoxyethoxy)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is sourced from PubChem (CID 161227337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).