4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid

C15H20ClNO5S — CID 87847066

IUPAC4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid
SMILESCCC(CC)NS(=O)(=O)c1ccccc1C(CC(=O)O)C(=O)Cl
InChIInChI=1S/C15H20ClNO5S/c1-3-10(4-2)17-23(21,22)13-8-6-5-7-11(13)12(15(16)20)9-14(18)19/h5-8,10,12,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyMFJADJPIHZABEB-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.48
Rot. Bonds9

About 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid

4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid (PubChem CID 87847066) has the molecular formula C15H20ClNO5S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid
PubChem CID87847066
Molecular FormulaC15H20ClNO5S
Molecular Weight361.85 g/mol
Exact Mass361.08
IUPAC Name4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid
SMILESCCC(CC)NS(=O)(=O)c1ccccc1C(CC(=O)O)C(=O)Cl
InChIInChI=1S/C15H20ClNO5S/c1-3-10(4-2)17-23(21,22)13-8-6-5-7-11(13)12(15(16)20)9-14(18)19/h5-8,10,12,17H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyMFJADJPIHZABEB-UHFFFAOYSA-N
XLogP2.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(2-oxopentan-3-yl)benzenesulfonamide
CID 63196525
3-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanethioamide
CID 62652720
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
(3S)-3-[(5-chloro-2,4-difluorophenyl)sulfonylamino]pentanoic acid
CID 166294778
2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
CID 29030781
2-[2-(cyclopropylsulfamoyl)phenyl]pentanoic acid
CID 104571930
5-N-[(2R)-1-hydroxybutan-2-yl]-1-N-[(2S)-1-hydroxybutan-2-yl]naphthalene-1,5-disulfonamide
CID 124680579
2-[(2-chlorophenyl)sulfonylamino]butanedioic acid
CID 71628754
N-pentan-3-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106031977
2-[(2-fluorophenyl)sulfonylamino]butanedioic acid
CID 71628755
methyl 2-(hexan-3-ylsulfamoyl)benzoate
CID 103833550
3-amino-2-methyl-N-pentan-3-ylbenzenesulfonamide
CID 29302571

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid?
The IUPAC name of 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid (CID 87847066) is 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid.
What is the SMILES notation for 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid?
The canonical SMILES for 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid is CCC(CC)NS(=O)(=O)c1ccccc1C(CC(=O)O)C(=O)Cl.
What is the InChIKey of 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid?
The InChIKey is MFJADJPIHZABEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5S/c1-3-10(4-2)17-23(21,22)13-8-6-5-7-11(13)12(15(16)20)9-14(18)19/h5-8,10,12,17H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid?
4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid has a molecular weight of 361.85 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-oxo-3-[2-(pentan-3-ylsulfamoyl)phenyl]butanoic acid is sourced from PubChem (CID 87847066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).