4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid

C15H23NO4S — CID 43091508

IUPAC4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCCC(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO4S/c1-9-10(2)12(4)15(13(5)11(9)3)21(19,20)16-8-6-7-14(17)18/h16H,6-8H2,1-5H3,(H,17,18)
InChIKeyWGSKVIVTFWJUCO-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.37
Rot. Bonds6

About 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid

4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid (PubChem CID 43091508) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
PubChem CID43091508
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCCC(=O)O)c(C)c1C
InChIInChI=1S/C15H23NO4S/c1-9-10(2)12(4)15(13(5)11(9)3)21(19,20)16-8-6-7-14(17)18/h16H,6-8H2,1-5H3,(H,17,18)
InChIKeyWGSKVIVTFWJUCO-UHFFFAOYSA-N
XLogP2.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.37
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-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
CID 119234331
4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid
CID 119172738
3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119176966
2-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]acetic acid
CID 119171880
2,3,4,5,6-pentamethyl-N-nonylbenzenesulfonamide
CID 19681388
2,3,4,5,6-pentamethyl-N-octylbenzenesulfonamide
CID 19681352
N-(4-aminobutyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120583696
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 2804483
4-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]butanoic acid
CID 122067620
7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid
CID 43241419
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid (CID 43091508) is 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid is Cc1c(C)c(C)c(S(=O)(=O)NCCCC(=O)O)c(C)c1C.
What is the InChIKey of 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is WGSKVIVTFWJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9-10(2)12(4)15(13(5)11(9)3)21(19,20)16-8-6-7-14(17)18/h16H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid?
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43091508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).