4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C22H24N2O7S2 — CID 10206781

IUPAC4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(OCCCSc3nc4ccccc4o3)cc2)CCOCC1
InChIInChI=1S/C22H24N2O7S2/c25-20(24-26)22(10-13-29-14-11-22)33(27,28)17-8-6-16(7-9-17)30-12-3-15-32-21-23-18-4-1-2-5-19(18)31-21/h1-2,4-9,26H,3,10-15H2,(H,24,25)
InChIKeyRBKGOHBVIZTUTB-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.22
Rot. Bonds9

About 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 10206781) has the molecular formula C22H24N2O7S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID10206781
Molecular FormulaC22H24N2O7S2
Molecular Weight492.58 g/mol
Exact Mass492.10
IUPAC Name4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(OCCCSc3nc4ccccc4o3)cc2)CCOCC1
InChIInChI=1S/C22H24N2O7S2/c25-20(24-26)22(10-13-29-14-11-22)33(27,28)17-8-6-16(7-9-17)30-12-3-15-32-21-23-18-4-1-2-5-19(18)31-21/h1-2,4-9,26H,3,10-15H2,(H,24,25)
InChIKeyRBKGOHBVIZTUTB-UHFFFAOYSA-N
XLogP3.22
TPSA127.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
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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Related Compounds

4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620382
4-[4-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620637
4-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide;4-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide;4-[4-[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;[4-[1-cyclopropyl-4-(hydroxycarbamoyl)piperidin-4-yl]sulfonylphenyl] 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 158525162
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
N-hydroxy-4-[4-(3-oxo-3-phenylpropoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10159973
N-hydroxy-4-[4-(4-naphthalen-1-yl-4-oxobutoxy)phenyl]sulfonyloxane-4-carboxamide
CID 10207036
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438
4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide;4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide;4-[4-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-1-cyclopropyl-N-hydroxypiperidine-4-carboxamide;4-[4-[2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanoylamino]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-[(4,6-dichloro-1,3-benzoxazol-2-yl)sulfanyl]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[(4,6-dichloro-1,3-benzoxazol-2-yl)sulfanyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl] 3-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]propanoate
CID 158367899
N-hydroxy-4-[4-[2-(3-nitrophenoxy)ethoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10412225
4-[4-[3-(3,4-dihydro-2H-quinolin-1-yl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620474

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 10206781) is 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(OCCCSc3nc4ccccc4o3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is RBKGOHBVIZTUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S2/c25-20(24-26)22(10-13-29-14-11-22)33(27,28)17-8-6-16(7-9-17)30-12-3-15-32-21-23-18-4-1-2-5-19(18)31-21/h1-2,4-9,26H,3,10-15H2,(H,24,25).
What are the key properties of 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 10206781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).