4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide

C25H32N2O6S — CID 142895617

IUPAC4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-18(2)19-5-7-20(8-6-19)27-23(28)4-3-15-33-21-9-11-22(12-10-21)34(30,31)25(24(26)29)13-16-32-17-14-25/h5-12,18H,3-4,13-17H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeyUKBMMSHPDJGCJX-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.42
Rot. Bonds10

About 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide

4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 142895617) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
PubChem CID142895617
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide
SMILESCC(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-18(2)19-5-7-20(8-6-19)27-23(28)4-3-15-33-21-9-11-22(12-10-21)34(30,31)25(24(26)29)13-16-32-17-14-25/h5-12,18H,3-4,13-17H2,1-2H3,(H2,26,29)(H,27,28)
InChIKeyUKBMMSHPDJGCJX-UHFFFAOYSA-N
XLogP3.42
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
N-hydroxy-4-[4-[4-(3-iodoanilino)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620705
4-[4-[3-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142185883
4-[4-[3-(3-methylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142186365
ethane;propan-2-yl 4-[4-(3-aminopropoxy)phenyl]sulfonyloxane-4-carboxylate
CID 142895516
N-(3,5-dimethylphenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207272
4-[4-[4-[(5Z,9Z)-4-methyl-1-azacycloundeca-5,9-dien-1-yl]-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 142895923
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
4-(4-methoxyphenoxy)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]butanamide
CID 9219938
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide (CID 142895617) is 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide is CC(C)c1ccc(NC(=O)CCCOc2ccc(S(=O)(=O)C3(C(N)=O)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is UKBMMSHPDJGCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-18(2)19-5-7-20(8-6-19)27-23(28)4-3-15-33-21-9-11-22(12-10-21)34(30,31)25(24(26)29)13-16-32-17-14-25/h5-12,18H,3-4,13-17H2,1-2H3,(H2,26,29)(H,27,28).
What are the key properties of 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide?
4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-oxo-4-(4-propan-2-ylanilino)butoxy]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142895617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).