4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide

C22H27NO5S — CID 142186365

IUPAC4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCc1cccc(CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)c1
InChIInChI=1S/C22H27NO5S/c1-17-4-2-5-18(16-17)6-3-13-28-19-7-9-20(10-8-19)29(25,26)22(21(23)24)11-14-27-15-12-22/h2,4-5,7-10,16H,3,6,11-15H2,1H3,(H2,23,24)
InChIKeyXIHJFYOSICRLNM-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.81
Rot. Bonds8

About 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide

4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142186365) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142186365
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCc1cccc(CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)c1
InChIInChI=1S/C22H27NO5S/c1-17-4-2-5-18(16-17)6-3-13-28-19-7-9-20(10-8-19)29(25,26)22(21(23)24)11-14-27-15-12-22/h2,4-5,7-10,16H,3,6,11-15H2,1H3,(H2,23,24)
InChIKeyXIHJFYOSICRLNM-UHFFFAOYSA-N
XLogP2.81
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(3-methylanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186036
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
4-[4-[3-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20780929
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
N-hydroxy-4-[4-[2-[4-(3-hydroxyphenyl)phenyl]ethoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[2-[4-(4-hydroxyphenyl)phenyl]ethoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(3-hydroxyphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(4-hydroxyphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 157108031
4-[4-[3-(3-ethyl-5-methylpiperidin-1-yl)sulfonylpropoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185907
4-[4-[2-[4-(aminomethyl)phenoxy]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 10253230
4-[4-[3-[3-(2,4-dichlorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[3-[3-(3,5-dichlorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-(4-methylphenyl)phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 161308294
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895617
4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620563

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142186365) is 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide is Cc1cccc(CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)c1.
What is the InChIKey of 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is XIHJFYOSICRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-17-4-2-5-18(16-17)6-3-13-28-19-7-9-20(10-8-19)29(25,26)22(21(23)24)11-14-27-15-12-22/h2,4-5,7-10,16H,3,6,11-15H2,1H3,(H2,23,24).
What are the key properties of 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 417.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142186365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).