4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid

C13H18ClNO4S — CID 120968663

IUPAC4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid
SMILESCC(C)c1ccc(Cl)c(S(=O)(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)10-5-6-11(14)12(8-10)20(18,19)15-7-3-4-13(16)17/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyDPVACEFCPDUWFA-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.61
Rot. Bonds7

About 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid

4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid (PubChem CID 120968663) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid
PubChem CID120968663
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid
SMILESCC(C)c1ccc(Cl)c(S(=O)(=O)NCCCC(=O)O)c1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)10-5-6-11(14)12(8-10)20(18,19)15-7-3-4-13(16)17/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyDPVACEFCPDUWFA-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
4-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]butanoic acid
CID 122067620
4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 120968698
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
4-[(2-chloro-5-propan-2-ylphenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 100636885
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid (CID 120968663) is 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid is CC(C)c1ccc(Cl)c(S(=O)(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid?
The InChIKey is DPVACEFCPDUWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)10-5-6-11(14)12(8-10)20(18,19)15-7-3-4-13(16)17/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid?
4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid has a molecular weight of 319.81 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 120968663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).