5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid

C16H24ClNO4S2 — CID 22151564

IUPAC5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSCCCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H24ClNO4S2/c1-16(2,15(19)20)9-3-11-23-12-4-10-18-24(21,22)14-7-5-13(17)6-8-14/h5-8,18H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyMIBAFSGXCSBGEF-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.63
Rot. Bonds11

About 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid

5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid (PubChem CID 22151564) has the molecular formula C16H24ClNO4S2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid
PubChem CID22151564
Molecular FormulaC16H24ClNO4S2
Molecular Weight393.96 g/mol
Exact Mass393.08
IUPAC Name5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSCCCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H24ClNO4S2/c1-16(2,15(19)20)9-3-11-23-12-4-10-18-24(21,22)14-7-5-13(17)6-8-14/h5-8,18H,3-4,9-12H2,1-2H3,(H,19,20)
InChIKeyMIBAFSGXCSBGEF-UHFFFAOYSA-N
XLogP3.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
4-chloro-N-(7-chloro-6-oxoheptyl)benzenesulfonamide
CID 171348226
2-chloro-14-[(4-chlorophenyl)sulfonylamino]tetradecanoic acid
CID 150676400
4-chloro-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]benzenesulfonamide
CID 70120495
4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 122126369
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
4-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 114285508
4-chloro-N-(6-hydrazinyl-6-oxohexyl)benzenesulfonamide
CID 70623191
4-chloro-N-[(4S)-4-[[(4-chlorophenyl)sulfonylamino]methyl]-4-ethyloctyl]benzenesulfonamide
CID 98157755
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid (CID 22151564) is 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid is CC(C)(CCCSCCCNS(=O)(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid?
The InChIKey is MIBAFSGXCSBGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4S2/c1-16(2,15(19)20)9-3-11-23-12-4-10-18-24(21,22)14-7-5-13(17)6-8-14/h5-8,18H,3-4,9-12H2,1-2H3,(H,19,20).
What are the key properties of 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid?
5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid has a molecular weight of 393.96 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 22151564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).